4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

C15H26N4O7S2 — CID 18256633

About 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid (PubChem CID 18256633) has the molecular formula C15H26N4O7S2 and a molecular weight of 438.53 g/mol. Its IUPAC name is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• PubChem CID: 18256633
• Molecular Formula: C15H26N4O7S2
• Molecular Weight: 438.53 g/mol
• Exact Mass: 438.12
• IUPAC Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C15H26N4O7S2/c1-28-5-4-10(15(25)26)18-11(20)6-17-14(24)9(2-3-12(21)22)19-13(23)8(16)7-27/h8-10,27H,2-7,16H2,1H3,(H,17,24)(H,18,20)(H,19,23)(H,21,22)(H,25,26)
• InChIKey: OHRSECODZJJLFU-UHFFFAOYSA-N
• XLogP: -1.97
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.53
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid (CID 18256633) is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid is CSCCC(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

The InChIKey is OHRSECODZJJLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7S2/c1-28-5-4-10(15(25)26)18-11(20)6-17-14(24)9(2-3-12(21)22)19-13(23)8(16)7-27/h8-10,27H,2-7,16H2,1H3,(H,17,24)(H,18,20)(H,19,23)(H,21,22)(H,25,26).

What are the key properties of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid has a molecular weight of 438.53 g/mol, XLogP of -1.97, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).