(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid

C15H22N2O4 — CID 2012687

IUPAC(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCOc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyDKDAWRFLUBCYLM-ZDUSSCGKSA-N
MW294.35 g/mol
LogP1.99
Rot. Bonds7

About (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid

(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid (PubChem CID 2012687) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid
PubChem CID2012687
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid
SMILESCOc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)c1
InChIInChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1
InChIKeyDKDAWRFLUBCYLM-ZDUSSCGKSA-N
XLogP1.99
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic 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 (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid (CID 2012687) is (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid is COc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)O)c1.
What is the InChIKey of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid?
The InChIKey is DKDAWRFLUBCYLM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(2)7-13(14(18)19)17-15(20)16-9-11-5-4-6-12(8-11)21-3/h4-6,8,10,13H,7,9H2,1-3H3,(H,18,19)(H2,16,17,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid?
(2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-methoxyphenyl)methylcarbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 2012687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).