(3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid

C21H38N4O7S2 — CID 170256401

About (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 170256401) has the molecular formula C21H38N4O7S2 and a molecular weight of 522.69 g/mol. Its IUPAC name is (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 170256401
• Molecular Formula: C21H38N4O7S2
• Molecular Weight: 522.69 g/mol
• Exact Mass: 522.22
• IUPAC Name: (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(=O)[C@H](CSSC[C@H](NC(C)C)C(=O)NC(C(=O)C(C)C)[C@@H](C)O)NC(=O)[C@@H](N)CC(=O)O
• InChI: InChI=1S/C21H38N4O7S2/c1-10(2)19(30)18(13(6)27)25-21(32)16(23-11(3)4)9-34-33-8-15(12(5)26)24-20(31)14(22)7-17(28)29/h10-11,13-16,18,23,27H,7-9,22H2,1-6H3,(H,24,31)(H,25,32)(H,28,29)/t13-,14+,15+,16+,18?/m1/s1
• InChIKey: CORJOXQFGWBYKT-MLISSUICSA-N
• XLogP: -0.30
• TPSA: 187.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.69
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid (CID 170256401) is (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid is CC(=O)[C@H](CSSC[C@H](NC(C)C)C(=O)NC(C(=O)C(C)C)[C@@H](C)O)NC(=O)[C@@H](N)CC(=O)O.

What is the InChIKey of (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is CORJOXQFGWBYKT-MLISSUICSA-N. The full InChI is InChI=1S/C21H38N4O7S2/c1-10(2)19(30)18(13(6)27)25-21(32)16(23-11(3)4)9-34-33-8-15(12(5)26)24-20(31)14(22)7-17(28)29/h10-11,13-16,18,23,27H,7-9,22H2,1-6H3,(H,24,31)(H,25,32)(H,28,29)/t13-,14+,15+,16+,18?/m1/s1.

What are the key properties of (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid?

(3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 522.69 g/mol, XLogP of -0.30, 17 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-4-[[(2R)-1-[[(2R)-3-[[(2R)-2-hydroxy-5-methyl-4-oxohexan-3-yl]amino]-3-oxo-2-(propan-2-ylamino)propyl]disulfanyl]-3-oxobutan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 170256401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).