4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C18H32N4O9 — CID 18747431

About 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18747431) has the molecular formula C18H32N4O9 and a molecular weight of 448.47 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18747431
• Molecular Formula: C18H32N4O9
• Molecular Weight: 448.47 g/mol
• Exact Mass: 448.22
• IUPAC Name: 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(C)O)C(=O)O
• InChI: InChI=1S/C18H32N4O9/c1-7(2)13(18(30)31)21-17(29)14(9(4)24)22-15(27)10(5-6-11(25)26)20-16(28)12(19)8(3)23/h7-10,12-14,23-24H,5-6,19H2,1-4H3,(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31)
• InChIKey: XCXZLWJEYMFMFE-UHFFFAOYSA-N
• XLogP: -2.86
• TPSA: 228.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.47
LogP ≤ 5	-2.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18747431) is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC(C)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(C)O)C(=O)O.

What is the InChIKey of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XCXZLWJEYMFMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O9/c1-7(2)13(18(30)31)21-17(29)14(9(4)24)22-15(27)10(5-6-11(25)26)20-16(28)12(19)8(3)23/h7-10,12-14,23-24H,5-6,19H2,1-4H3,(H,20,28)(H,21,29)(H,22,27)(H,25,26)(H,30,31).

What are the key properties of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 448.47 g/mol, XLogP of -2.86, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).