4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid

C17H29N5O9S — CID 22658531

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

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (PubChem CID 22658531) has the molecular formula C17H29N5O9S and a molecular weight of 479.51 g/mol. Its IUPAC name is 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 22658531
• Molecular Formula: C17H29N5O9S
• Molecular Weight: 479.51 g/mol
• Exact Mass: 479.17
• IUPAC Name: 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid
• SMILES: CSCCC(NC(=O)C(CC(=O)O)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
• InChI: InChI=1S/C17H29N5O9S/c1-7(23)13(22-14(27)8(18)5-11(19)24)16(29)21-10(6-12(25)26)15(28)20-9(17(30)31)3-4-32-2/h7-10,13,23H,3-6,18H2,1-2H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31)
• InChIKey: BELONONHRFSBBU-UHFFFAOYSA-N
• XLogP: -3.66
• TPSA: 251.24 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	479.51
LogP ≤ 5	-3.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid (CID 22658531) is 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is BELONONHRFSBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O9S/c1-7(23)13(22-14(27)8(18)5-11(19)24)16(29)21-10(6-12(25)26)15(28)20-9(17(30)31)3-4-32-2/h7-10,13,23H,3-6,18H2,1-2H3,(H2,19,24)(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31).

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

4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 479.51 g/mol, XLogP of -3.66, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 22658531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).