(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C22H36N4O10S — CID 86580370

About (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 86580370) has the molecular formula C22H36N4O10S and a molecular weight of 548.62 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 86580370
• Molecular Formula: C22H36N4O10S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.22
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CS)[C@@H](C)O
• InChI: InChI=1S/C22H36N4O10S/c1-10(2)7-15(23-12(4)28)21(35)24-13(5-6-17(30)31)20(34)26-19(11(3)27)22(36)25-14(8-18(32)33)16(29)9-37/h10-11,13-15,19,27,37H,5-9H2,1-4H3,(H,23,28)(H,24,35)(H,25,36)(H,26,34)(H,30,31)(H,32,33)/t11-,13+,14+,15+,19+/m1/s1
• InChIKey: NHPSDMNZIOZBCM-ULOFRMCKSA-N
• XLogP: -1.79
• TPSA: 228.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	-1.79
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 86580370) is (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CS)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NHPSDMNZIOZBCM-ULOFRMCKSA-N. The full InChI is InChI=1S/C22H36N4O10S/c1-10(2)7-15(23-12(4)28)21(35)24-13(5-6-17(30)31)20(34)26-19(11(3)27)22(36)25-14(8-18(32)33)16(29)9-37/h10-11,13-15,19,27,37H,5-9H2,1-4H3,(H,23,28)(H,24,35)(H,25,36)(H,26,34)(H,30,31)(H,32,33)/t11-,13+,14+,15+,19+/m1/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 548.62 g/mol, XLogP of -1.79, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-carboxy-3-oxo-4-sulfanylbutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 86580370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).