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

C18H30N4O10 — CID 18747172

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

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18747172) has the molecular formula C18H30N4O10 and a molecular weight of 462.46 g/mol. Its IUPAC name is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18747172
• Molecular Formula: C18H30N4O10
• Molecular Weight: 462.46 g/mol
• Exact Mass: 462.20
• IUPAC Name: 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(=O)O
• InChI: InChI=1S/C18H30N4O10/c1-7(2)14(18(31)32)22-16(29)10(6-12(26)27)21-15(28)9(4-5-11(24)25)20-17(30)13(19)8(3)23/h7-10,13-14,23H,4-6,19H2,1-3H3,(H,20,30)(H,21,28)(H,22,29)(H,24,25)(H,26,27)(H,31,32)
• InChIKey: NCFPIRRPBDXGGR-UHFFFAOYSA-N
• XLogP: -2.77
• TPSA: 245.45 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.46
LogP ≤ 5	-2.77
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-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 18747172) is 4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

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

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

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

The InChIKey is NCFPIRRPBDXGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O10/c1-7(2)14(18(31)32)22-16(29)10(6-12(26)27)21-15(28)9(4-5-11(24)25)20-17(30)13(19)8(3)23/h7-10,13-14,23H,4-6,19H2,1-3H3,(H,20,30)(H,21,28)(H,22,29)(H,24,25)(H,26,27)(H,31,32).

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

4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 462.46 g/mol, XLogP of -2.77, 14 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-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18747172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).