4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C14H23N5O9S — CID 22658125

About 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 22658125) has the molecular formula C14H23N5O9S and a molecular weight of 437.43 g/mol. Its IUPAC name is 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22658125
• Molecular Formula: C14H23N5O9S
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.12
• IUPAC Name: 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O
• InChI: InChI=1S/C14H23N5O9S/c15-5(1-9(16)21)11(24)18-7(3-20)13(26)17-6(2-10(22)23)12(25)19-8(4-29)14(27)28/h5-8,20,29H,1-4,15H2,(H2,16,21)(H,17,26)(H,18,24)(H,19,25)(H,22,23)(H,27,28)
• InChIKey: MVFPZVMBKBVUTC-UHFFFAOYSA-N
• XLogP: -4.88
• TPSA: 251.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	-4.88
H-Bond Donors ≤ 5	9
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 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 22658125) is 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is NC(=O)CC(N)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)O.

What is the InChIKey of 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

The InChIKey is MVFPZVMBKBVUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O9S/c15-5(1-9(16)21)11(24)18-7(3-20)13(26)17-6(2-10(22)23)12(25)19-8(4-29)14(27)28/h5-8,20,29H,1-4,15H2,(H2,16,21)(H,17,26)(H,18,24)(H,19,25)(H,22,23)(H,27,28).

What are the key properties of 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?

4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 437.43 g/mol, XLogP of -4.88, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carboxy-2-sulfanylethyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22658125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).