3-Benzylsulfanyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoic acid

HCID 314747

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Basic information

CAS: 6332-20-3
Standard SMILES: O=C(CCNC(=O)OCc1ccccc1)NC(CSCc1ccccc1)C(=O)O
InChIKey: UFYJQBQTSUKXFW-UHFFFAOYSA-N
Molecular formula: C21H24N2O5S
Average molar mass: 416.5 g/mol
Monoisotopic mass: 416.14059304

Names & identifiers

Preferred name: 3-Benzylsulfanyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoic acid
IUPAC: 3-benzylsulfanyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoic acid

Names & synonyms

6332-20-3NSC2343033-benzylsulfanyl-2-[3-(phenylmethoxycarbonylamino)propanoylamino]propanoic acidDTXSID50310924NSC17159NSC-17159NSC-234303N-[(Benzyloxy)carbonyl]-beta-alanyl-S-benzylcysteine

Database identifiers

CAS: 6332-20-3
PubChem CID: 314747
DTXSID: DTXSID50310924

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 130 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 6
Rotatable bonds: 12
Heavy atoms: 29
Formal charge: 0
Complexity: 519

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