(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid

C21H26N4O10S — CID 90175642

About (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid (PubChem CID 90175642) has the molecular formula C21H26N4O10S and a molecular weight of 526.52 g/mol. Its IUPAC name is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 90175642
• Molecular Formula: C21H26N4O10S
• Molecular Weight: 526.52 g/mol
• Exact Mass: 526.14
• IUPAC Name: (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid
• SMILES: O=CNCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)cc1
• InChI: InChI=1S/C21H26N4O10S/c26-10-22-8-12-3-1-11(2-4-12)5-16(27)23-13(6-17(28)29)19(32)24-14(7-18(30)31)20(33)25-15(9-36)21(34)35/h1-4,10,13-15,36H,5-9H2,(H,22,26)(H,23,27)(H,24,32)(H,25,33)(H,28,29)(H,30,31)(H,34,35)/t13-,14-,15-/m0/s1
• InChIKey: DPQPCBIBNDUGIF-KKUMJFAQSA-N
• XLogP: -2.11
• TPSA: 228.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.52
LogP ≤ 5	-2.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid (CID 90175642) is (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid is O=CNCc1ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O)cc1.

What is the InChIKey of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is DPQPCBIBNDUGIF-KKUMJFAQSA-N. The full InChI is InChI=1S/C21H26N4O10S/c26-10-22-8-12-3-1-11(2-4-12)5-16(27)23-13(6-17(28)29)19(32)24-14(7-18(30)31)20(33)25-15(9-36)21(34)35/h1-4,10,13-15,36H,5-9H2,(H,22,26)(H,23,27)(H,24,32)(H,25,33)(H,28,29)(H,30,31)(H,34,35)/t13-,14-,15-/m0/s1.

What are the key properties of (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid?

(3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 526.52 g/mol, XLogP of -2.11, 16 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-3-[[2-[4-(formamidomethyl)phenyl]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 90175642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).