4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C23H34N4O7S — CID 18256674

About 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18256674) has the molecular formula C23H34N4O7S and a molecular weight of 510.61 g/mol. Its IUPAC name is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18256674
• Molecular Formula: C23H34N4O7S
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.21
• IUPAC Name: 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C23H34N4O7S/c1-3-13(2)19(22(32)26-17(23(33)34)11-14-7-5-4-6-8-14)27-21(31)16(9-10-18(28)29)25-20(30)15(24)12-35/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34)
• InChIKey: LFVWCSXXMSLZKZ-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 187.92 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

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-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 18256674) is 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)CS)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is LFVWCSXXMSLZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O7S/c1-3-13(2)19(22(32)26-17(23(33)34)11-14-7-5-4-6-8-14)27-21(31)16(9-10-18(28)29)25-20(30)15(24)12-35/h4-8,13,15-17,19,35H,3,9-12,24H2,1-2H3,(H,25,30)(H,26,32)(H,27,31)(H,28,29)(H,33,34).

What are the key properties of 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 510.61 g/mol, XLogP of -0.06, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-sulfanylpropanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18256674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).