4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid

C18H31N5O9S — CID 18746425

About 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid

4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid (PubChem CID 18746425) has the molecular formula C18H31N5O9S and a molecular weight of 493.54 g/mol. Its IUPAC name is 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid
• PubChem CID: 18746425
• Molecular Formula: C18H31N5O9S
• Molecular Weight: 493.54 g/mol
• Exact Mass: 493.18
• IUPAC Name: 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C18H31N5O9S/c1-8(24)14(20)17(30)23-11(7-13(26)27)16(29)21-9(3-4-12(19)25)15(28)22-10(18(31)32)5-6-33-2/h8-11,14,24H,3-7,20H2,1-2H3,(H2,19,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32)
• InChIKey: CLEWMPFJCQODIP-UHFFFAOYSA-N
• XLogP: -3.27
• TPSA: 251.24 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.54
LogP ≤ 5	-3.27
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid (CID 18746425) is 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid is CSCCC(NC(=O)C(CCC(N)=O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O.

What is the InChIKey of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid?

The InChIKey is CLEWMPFJCQODIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O9S/c1-8(24)14(20)17(30)23-11(7-13(26)27)16(29)21-9(3-4-12(19)25)15(28)22-10(18(31)32)5-6-33-2/h8-11,14,24H,3-7,20H2,1-2H3,(H2,19,25)(H,21,29)(H,22,28)(H,23,30)(H,26,27)(H,31,32).

What are the key properties of 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid?

4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid has a molecular weight of 493.54 g/mol, XLogP of -3.27, 16 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-amino-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1,5-dioxopentan-2-yl]amino]-3-[(2-amino-3-hydroxybutanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18746425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).