(2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid

• ChemBase ID: 204544
• Molecular Formular: C20H32N6O12S2
• Molecular Mass: 612.63108
• Monoisotopic Mass: 612.15196249
• SMILES: [C@H](C(=O)NCC(=O)O)(NC(=O)CC[C@@H](C(=O)O)N)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@H](C(=O)O)N
• Canonical SMILES: O=C(N[C@H](C(=O)NCC(=O)O)CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)CC[C@H](C(=O)O)N
• InChI: InChI=1S/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10+,11-,12-/m0/s1
• InChIKey: YPZRWBKMTBYPTK-USZNOCQGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-[(carboxymethyl)carbamoyl]ethyl]disulfanyl}-1-[(carboxymethyl)carbamoyl]ethyl]carbamoyl}butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-{[(1R)-2-{[(2R)-2-[(4R)-4-amino-4-carboxybutanamido]-2-(carboxymethylcarbamoyl)ethyl]disulfanyl}-1-(carboxymethylcarbamoyl)ethyl]carbamoyl}butanoic acid

Database IDs

• PubChem SID: 164260454
• PubChem CID: 16401161

CALCULATED PROPERTIES

• Acid pKa: 1.438368
• H Acceptors: 14
• H Donor: 10
• LogD (pH = 5.5): -13.715199
• LogD (pH = 7.4): -16.599508
• Log P: -10.109055
• Molar Refractivity: 136.6544 cm^3
• Polarizability: 54.28691 Å^3
• Polar Surface Area: 317.64 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds