(2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbonyl]amino}propanoic acid - ≥97% , CAS No.65710-57-8

CAS: 65710-57-8 Cat. No.: S177079 Molecular Weight: 338.36 PubChem CID: 2755950

GRADE & PURITY ≥97%

Synonyms

(S)-2-[(tert-Butoxycarbonyl)amino]-3-(benzyloxycarbonylamino)propionic acid | HY-W003499 | N3-Z-(2S)-N2-Boc-2,3-diaminopropionic acid | Boc-Dap(Cbz)-OH | boc-n3-cbz-l-2,3-diaminopropanoic acid | (2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbony

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

(S)-2-[(tert-Butoxycarbonyl)amino]-3-(benzyloxycarbonylamino)propionic acid | HY-W003499 | N3-Z-(2S)-N2-Boc-2, 3-diaminopropionic acid | Boc-Dap(Cbz)-OH | boc-n3-cbz-l-2, 3-diaminopropanoic acid | (2S)-3-{[(benzyloxy)carbonyl]amino}-2-{[(tert-butoxy)carbony

Specifications & Purity

≥97%

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

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CNC(=O)OCC1=CC=CC=C1)C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoic acid
• InChIKey: QKMSMVGTLTVHLK-LBPRGKRZSA-N
• INCHI: 1S/C16H22N2O6/c1-16(2,3)24-15(22)18-12(13(19)20)9-17-14(21)23-10-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,21)(H,18,22)(H,19,20)/t12-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CNC(=O)OCC1=CC=CC=C1)C(=O)O
• PubChem CID: 2755950
• Molecular Weight: 338.36

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Alpha amino acids and derivatives Carbamate esters Organic carbonic acids and derivatives Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid or derivatives - Benzyloxycarbonyl - Carbamic acid ester - Carbonic acid derivative - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
• External Descriptors: Not available

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

Chemical and Physical Properties

• Molecular Weight: 338.360 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 338.148 Da
• Monoisotopic Mass: 338.148 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 440.000
• 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