3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

C17H28N4O10S — CID 18746365

About 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (PubChem CID 18746365) has the molecular formula C17H28N4O10S and a molecular weight of 480.50 g/mol. Its IUPAC name is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
• PubChem CID: 18746365
• Molecular Formula: C17H28N4O10S
• Molecular Weight: 480.50 g/mol
• Exact Mass: 480.15
• IUPAC Name: 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C17H28N4O10S/c1-7(22)13(18)16(29)21-10(6-12(25)26)15(28)20-9(5-11(23)24)14(27)19-8(17(30)31)3-4-32-2/h7-10,13,22H,3-6,18H2,1-2H3,(H,19,27)(H,20,28)(H,21,29)(H,23,24)(H,25,26)(H,30,31)
• InChIKey: MKKSIVZDXBDSHR-UHFFFAOYSA-N
• XLogP: -3.06
• TPSA: 245.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.50
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid (CID 18746365) is 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is MKKSIVZDXBDSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O10S/c1-7(22)13(18)16(29)21-10(6-12(25)26)15(28)20-9(5-11(23)24)14(27)19-8(17(30)31)3-4-32-2/h7-10,13,22H,3-6,18H2,1-2H3,(H,19,27)(H,20,28)(H,21,29)(H,23,24)(H,25,26)(H,30,31).

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

3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid has a molecular weight of 480.50 g/mol, XLogP of -3.06, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-carboxypropanoyl]amino]-4-[(1-carboxy-3-methylsulfanylpropyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 18746365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).