(S)-(+)-2-Hydroxy-3-methylbutyric acid - ≥98% , CAS No.17407-55-5

CAS: 17407-55-5 Cat. No.: I167910 Molecular Weight: 118.13 EC Number: 605-704-7

GRADE & PURITY ≥98%

Synonyms

(s)-a-hydroxyisovaleric acid | HMS3650C07 | NGEWQZIDQIYUNV-BYPYZUCNSA-N | UNII-RUB6H7ST9K | DS-8456 | (s)-2-hydroxyisovaleric acid | SR-01000946764-1 | L-alpha-Hydroxyisovaleric acid | (+)-.ALPHA.-HYDROXYISOVALERIC ACID | 2-hydroxy-3-methyl-butyric acid |

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

The effective chiral structural unit of peptide synthesis. Used for the preparation of cytotoxin hymenin cyclopeptide and antitumor agent hyla toxin 15

Specifications

Synonyms

(s)-a-hydroxyisovaleric acid | HMS3650C07 | NGEWQZIDQIYUNV-BYPYZUCNSA-N | UNII-RUB6H7ST9K | DS-8456 | (s)-2-hydroxyisovaleric acid | SR-01000946764-1 | L-alpha-Hydroxyisovaleric acid | (+)-.ALPHA.-HYDROXYISOVALERIC ACID | 2-hydroxy-3-methyl-butyric acid |

Specifications & Purity

≥98%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)O
• IUPAC Name: (2S)-2-hydroxy-3-methylbutanoic acid
• InChIKey: NGEWQZIDQIYUNV-BYPYZUCNSA-N
• INCHI: 1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
• Isomeric SMILES: CC(C)[C@@H](C(=O)O)O
• WGK Germany: 3
• Molecular Weight: 118.13
• Reaxy-Rn: 1721138
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1721138&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Hydroxy fatty acids
• Alternative Parents: Methyl-branched fatty acids Alpha hydroxy acids and derivatives Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Branched fatty acid - Hydroxy fatty acid - Methyl-branched fatty acid - Alpha-hydroxy acid - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as hydroxy fatty acids. These are fatty acids in which the chain bears a hydroxyl group.
• External Descriptors: Hydroxy fatty acids

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

SW480 (6023 Activities)

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Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HCT-116 (91556 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Slc22a20 Solute carrier family 22 member 20 (86 Activities)

Discover Target: Slc22a20

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Slc22a6 Solute carrier family 22 member 6 (141 Activities)

Discover Target: Slc22a6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Specific Rotation[α]: + 15.5 ～ +18.5°(C=1%, CHCl3)
• Boil Point(°C): 124-125 °C
• Melt Point(°C): 68-70°C
• Molecular Weight: 118.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 118.063 Da
• Monoisotopic Mass: 118.063 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 87.700
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1