3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid

C24H28N2O6 — CID 23240740

IUPAC3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
InChIKeyUNCOFUQMWOIDMS-UHFFFAOYSA-N
MW440.50 g/mol
LogP2.71
Rot. Bonds11

About 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid

3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid (PubChem CID 23240740) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid
PubChem CID23240740
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Name3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid
SMILESCC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O
InChIInChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30)
InChIKeyUNCOFUQMWOIDMS-UHFFFAOYSA-N
XLogP2.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The IUPAC name of 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid (CID 23240740) is 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The canonical SMILES for 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid is CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)O.
What is the InChIKey of 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
The InChIKey is UNCOFUQMWOIDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-16(2)13-20(26-24(31)32-15-18-11-7-4-8-12-18)22(28)25-19(21(27)23(29)30)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3,(H,25,28)(H,26,31)(H,29,30).
What are the key properties of 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid?
3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid has a molecular weight of 440.50 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 23240740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).