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

C20H30N6O9S — CID 18494700

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

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18494700) has the molecular formula C20H30N6O9S and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18494700
• Molecular Formula: C20H30N6O9S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.18
• IUPAC Name: 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C20H30N6O9S/c1-36-5-4-13(20(34)35)25-19(33)14(7-16(29)30)26-18(32)12(2-3-15(27)28)24-17(31)11(21)6-10-8-22-9-23-10/h8-9,11-14H,2-7,21H2,1H3,(H,22,23)(H,24,31)(H,25,33)(H,26,32)(H,27,28)(H,29,30)(H,34,35)
• InChIKey: WHTLWVKZNOLLQB-UHFFFAOYSA-N
• XLogP: -2.09
• TPSA: 253.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	-2.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18494700) is 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is WHTLWVKZNOLLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O9S/c1-36-5-4-13(20(34)35)25-19(33)14(7-16(29)30)26-18(32)12(2-3-15(27)28)24-17(31)11(21)6-10-8-22-9-23-10/h8-9,11-14H,2-7,21H2,1H3,(H,22,23)(H,24,31)(H,25,33)(H,26,32)(H,27,28)(H,29,30)(H,34,35).

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

4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 530.56 g/mol, XLogP of -2.09, 17 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-5-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18494700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).