(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid

C11H12F2N2O3 — CID 82819574

IUPAC(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)N[C@@H](C)C(=O)O)c1F
InChIInChI=1S/C11H12F2N2O3/c1-5-3-4-7(12)9(8(5)13)15-11(18)14-6(2)10(16)17/h3-4,6H,1-2H3,(H,16,17)(H2,14,15,18)/t6-/m0/s1
InChIKeyZGLOCBVCMVSJHQ-LURJTMIESA-N
MW258.22 g/mol
LogP1.87
Rot. Bonds3

About (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid

(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid (PubChem CID 82819574) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid
PubChem CID82819574
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid
SMILESCc1ccc(F)c(NC(=O)N[C@@H](C)C(=O)O)c1F
InChIInChI=1S/C11H12F2N2O3/c1-5-3-4-7(12)9(8(5)13)15-11(18)14-6(2)10(16)17/h3-4,6H,1-2H3,(H,16,17)(H2,14,15,18)/t6-/m0/s1
InChIKeyZGLOCBVCMVSJHQ-LURJTMIESA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic 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-[(2,6-difluorophenyl)carbamoylamino]propanoic acid
CID 54991149
(2R)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-methylpentanoic acid
CID 82802514
2-[(2,6-difluoro-3-methylbenzoyl)amino]propanoic acid
CID 82815283
4-amino-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]-4-oxobutanoic acid
CID 82801965
2-[(2-bromo-6-fluorophenyl)carbamoylamino]propanoic acid
CID 107601919
(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 28508457
2-[(2,6-dimethylphenyl)carbamoylamino]propanoic acid
CID 61190244
(2S)-2-[(2,3,4-trifluorophenyl)carbamoylamino]propanoic acid
CID 28508673
N-(2,6-difluoro-3-methylphenyl)-2-(methylamino)propanamide
CID 82818428
N-(2,6-difluoro-3-methylphenyl)propanamide
CID 82820072
(2R)-2-[(3,4-dimethylphenyl)carbamoylamino]propanoic acid
CID 54991355
3-(2,6-difluoro-3-methylanilino)-2-methylbutanoic acid
CID 82818644

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid?
The IUPAC name of (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid (CID 82819574) is (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid is Cc1ccc(F)c(NC(=O)N[C@@H](C)C(=O)O)c1F.
What is the InChIKey of (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid?
The InChIKey is ZGLOCBVCMVSJHQ-LURJTMIESA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-5-3-4-7(12)9(8(5)13)15-11(18)14-6(2)10(16)17/h3-4,6H,1-2H3,(H,16,17)(H2,14,15,18)/t6-/m0/s1.
What are the key properties of (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid?
(2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid has a molecular weight of 258.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,6-difluoro-3-methylphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 82819574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).