3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid

C17H26N6O7S — CID 18493981

About 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18493981) has the molecular formula C17H26N6O7S and a molecular weight of 458.50 g/mol. Its IUPAC name is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• PubChem CID: 18493981
• Molecular Formula: C17H26N6O7S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.16
• IUPAC Name: 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H26N6O7S/c1-31-3-2-11(17(29)30)22-13(24)7-20-16(28)12(5-14(25)26)23-15(27)10(18)4-9-6-19-8-21-9/h6,8,10-12H,2-5,7,18H2,1H3,(H,19,21)(H,20,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30)
• InChIKey: BQCAXIFAQBBSIM-UHFFFAOYSA-N
• XLogP: -2.32
• TPSA: 216.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	-2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18493981) is 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid is CSCCC(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

The InChIKey is BQCAXIFAQBBSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O7S/c1-31-3-2-11(17(29)30)22-13(24)7-20-16(28)12(5-14(25)26)23-15(27)10(18)4-9-6-19-8-21-9/h6,8,10-12H,2-5,7,18H2,1H3,(H,19,21)(H,20,28)(H,22,24)(H,23,27)(H,25,26)(H,29,30).

What are the key properties of 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid?

3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 458.50 g/mol, XLogP of -2.32, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[[2-[(1-carboxy-3-methylsulfanylpropyl)amino]-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18493981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).