2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid

C13H17FN2O3 — CID 79049368

IUPAC2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(F)cc(NC(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H17FN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-5-8(3)4-9(14)6-10/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUYJSWLBVNGSFAB-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.36
Rot. Bonds4

About 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid

2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid (PubChem CID 79049368) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
PubChem CID79049368
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
SMILESCc1cc(F)cc(NC(=O)NC(C(=O)O)C(C)C)c1
InChIInChI=1S/C13H17FN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-5-8(3)4-9(14)6-10/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19)
InChIKeyUYJSWLBVNGSFAB-UHFFFAOYSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[(3,5-difluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 79009860
(2R)-2-[(3-bromo-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 107576590
2-[(3-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 61030090
(2R)-2-[(2,6-dichloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 83079335
N-(3,5-difluorophenyl)-3-methyl-2-(phenylcarbamoylamino)butanamide
CID 134061504
(2R)-3-methyl-2-[(2,3,5-trifluorophenyl)carbamoylamino]butanoic acid
CID 79009946
(2S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 941784
2-[(2-bromo-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107629066
1-(3,5-dimethylphenyl)-3-propan-2-ylurea
CID 4054179
(2S)-3-methyl-2-[(4-methylsulfanylphenyl)carbamoylamino]butanoic acid
CID 61183128
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
(2R)-2-[(2,5-dimethylphenyl)carbamoylamino]-3-methylbutanoic acid
CID 79010334

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid (CID 79049368) is 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid is Cc1cc(F)cc(NC(=O)NC(C(=O)O)C(C)C)c1.
What is the InChIKey of 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
The InChIKey is UYJSWLBVNGSFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-7(2)11(12(17)18)16-13(19)15-10-5-8(3)4-9(14)6-10/h4-7,11H,1-3H3,(H,17,18)(H2,15,16,19).
What are the key properties of 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid?
2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-methylphenyl)carbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 79049368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).