(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid

C14H19FN2O3 — CID 61199980

IUPAC(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C)cc1F)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-9(3)12(13(18)19)17-14(20)16-11-6-5-8(2)7-10(11)15/h5-7,9,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyRVIBRDCURXADIR-ACGXKRRESA-N
MW282.31 g/mol
LogP2.75
Rot. Bonds5

About (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid

(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid (PubChem CID 61199980) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
PubChem CID61199980
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1ccc(C)cc1F)C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-4-9(3)12(13(18)19)17-14(20)16-11-6-5-8(2)7-10(11)15/h5-7,9,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1
InChIKeyRVIBRDCURXADIR-ACGXKRRESA-N
XLogP2.75
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-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

Related Compounds

(2S)-2-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61471009
2-[(4-fluoro-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61189908
(2S)-2-[(5-chloro-2-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61198642
1-(2,3-dimethylpentyl)-3-(2-fluoro-4-methylphenyl)urea
CID 144685819
(2S,3S)-2-[(2-bromo-4-fluorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61194242
2-[(4-bromo-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61181562
(2S)-2-[(2-bromo-4-chlorophenyl)carbamoylamino]-3-methylpentanoic acid
CID 81280954
(2S,3S)-2-[(4-methoxy-2-methylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 62871543
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
2-(butan-2-ylamino)-N-(2-fluoro-4-methylphenyl)acetamide
CID 60646943
(2S,3S)-3-methyl-2-[(2,4,5-trichlorophenyl)carbamoylamino]pentanoic acid
CID 61181915

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The IUPAC name of (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid (CID 61199980) is (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)Nc1ccc(C)cc1F)C(=O)O.
What is the InChIKey of (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
The InChIKey is RVIBRDCURXADIR-ACGXKRRESA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-4-9(3)12(13(18)19)17-14(20)16-11-6-5-8(2)7-10(11)15/h5-7,9,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,12-/m0/s1.
What are the key properties of (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid?
(2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-fluoro-4-methylphenyl)carbamoylamino]-3-methylpentanoic acid is sourced from PubChem (CID 61199980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).