2-Oxa-8,9-dithia-4,13-diazatetradecan-14-oic acid, 5,12-dicarboxy-3-oxo-1-phenyl-, 14-(phenylmethyl) ester, (5R,12R)-rel-

HCID 155259

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Basic information

CAS: 69222-99-7
Standard SMILES: O=C(N[C@@H](CCSSCC[C@H](NC(=O)OCc1ccccc1)C(=O)O)C(=O)O)OCc1ccccc1
InChIKey: XSFWOIRYBLESFW-PMACEKPBSA-N
Molecular formula: C24H28N2O8S2
Average molar mass: 536.6 g/mol
Monoisotopic mass: 536.1287082

Names & identifiers

Preferred name: 2-Oxa-8,9-dithia-4,13-diazatetradecan-14-oic acid, 5,12-dicarboxy-3-oxo-1-phenyl-, 14-(phenylmethyl) ester, (5R,12R)-rel-
IUPAC: (2S)-4-[[(3S)-3-carboxy-3-(phenylmethoxycarbonylamino)propyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid

Names & synonyms

69222-99-72-Oxa-8,9-dithia-4,13-diazatetradecan-14-oic acid, 5,12-dicarboxy-3-oxo-1-phenyl-, 14-(phenylmethyl) ester, (5R,12R)-rel-SCHEMBL1695001DTXSID60988916DL-4,4'-Dithiobis(2-(benzyloxycarbonylamino)butanoic acid)(2S,2'S)-4,4'-Disulfanediylbis(2-{[(benzyloxy)(hydroxy)methylidene]amino}butanoic acid)4,4'-Disulfanediylbis(2-{[(benzyloxy)(hydroxy)methylidene]amino}butanoic acid)

Database identifiers

CAS: 69222-99-7
PubChem CID: 155259
DTXSID: DTXSID60988916

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 202 Å²
Hydrogen bond donors: 4
Hydrogen bond acceptors: 10
Rotatable bonds: 17
Heavy atoms: 36
Formal charge: 0
Complexity: 642

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