3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C16H24N6O7S — CID 18255843

About 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18255843) has the molecular formula C16H24N6O7S and a molecular weight of 444.47 g/mol. Its IUPAC name is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18255843
• Molecular Formula: C16H24N6O7S
• Molecular Weight: 444.47 g/mol
• Exact Mass: 444.14
• IUPAC Name: 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• SMILES: CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)O
• InChI: InChI=1S/C16H24N6O7S/c1-7(16(28)29)20-14(26)10(2-8-4-18-6-19-8)22-15(27)11(3-12(23)24)21-13(25)9(17)5-30/h4,6-7,9-11,30H,2-3,5,17H2,1H3,(H,18,19)(H,20,26)(H,21,25)(H,22,27)(H,23,24)(H,28,29)
• InChIKey: AQVZDKNXMBVQJL-UHFFFAOYSA-N
• XLogP: -2.76
• TPSA: 216.60 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.47
LogP ≤ 5	-2.76
H-Bond Donors ≤ 5	8
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 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 18255843) is 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(NC(=O)C(Cc1cnc[nH]1)NC(=O)C(CC(=O)O)NC(=O)C(N)CS)C(=O)O.

What is the InChIKey of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is AQVZDKNXMBVQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N6O7S/c1-7(16(28)29)20-14(26)10(2-8-4-18-6-19-8)22-15(27)11(3-12(23)24)21-13(25)9(17)5-30/h4,6-7,9-11,30H,2-3,5,17H2,1H3,(H,18,19)(H,20,26)(H,21,25)(H,22,27)(H,23,24)(H,28,29).

What are the key properties of 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?

3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 444.47 g/mol, XLogP of -2.76, 12 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18255843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).