4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

C15H25N5O9S — CID 18478060

About 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid

4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (PubChem CID 18478060) has the molecular formula C15H25N5O9S and a molecular weight of 451.46 g/mol. Its IUPAC name is 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18478060
• Molecular Formula: C15H25N5O9S
• Molecular Weight: 451.46 g/mol
• Exact Mass: 451.14
• IUPAC Name: 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid
• SMILES: NC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CO)C(=O)O
• InChI: InChI=1S/C15H25N5O9S/c16-6(1-2-10(17)22)12(25)18-7(3-11(23)24)13(26)20-9(5-30)14(27)19-8(4-21)15(28)29/h6-9,21,30H,1-5,16H2,(H2,17,22)(H,18,25)(H,19,27)(H,20,26)(H,23,24)(H,28,29)
• InChIKey: SQWJTJZTAMBLEY-UHFFFAOYSA-N
• XLogP: -4.49
• TPSA: 251.24 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.46
LogP ≤ 5	-4.49
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-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid (CID 18478060) is 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is NC(=O)CCC(N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(CO)C(=O)O.

What is the InChIKey of 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

The InChIKey is SQWJTJZTAMBLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O9S/c16-6(1-2-10(17)22)12(25)18-7(3-11(23)24)13(26)20-9(5-30)14(27)19-8(4-21)15(28)29/h6-9,21,30H,1-5,16H2,(H2,17,22)(H,18,25)(H,19,27)(H,20,26)(H,23,24)(H,28,29).

What are the key properties of 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid?

4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid has a molecular weight of 451.46 g/mol, XLogP of -4.49, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[(1-carboxy-2-hydroxyethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18478060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).