3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid

C14H20N2O3 — CID 61196857

IUPAC3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccccc1NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-9-7-5-6-8-10(9)15-13(19)16-11(12(17)18)14(2,3)4/h5-8,11H,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyHXNALSODBCUJPV-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.62
Rot. Bonds3

About 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid

3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 61196857) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
PubChem CID61196857
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid
SMILESCc1ccccc1NC(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C14H20N2O3/c1-9-7-5-6-8-10(9)15-13(19)16-11(12(17)18)14(2,3)4/h5-8,11H,1-4H3,(H,17,18)(H2,15,16,19)
InChIKeyHXNALSODBCUJPV-UHFFFAOYSA-N
XLogP2.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic 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-bromo-3-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103928212
(2S)-3,3-dimethyl-2-[(2-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 61182098
2-[(2,5-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61200592
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
(2R)-2-[(3-chloro-2-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927583
2-[(2-bromo-3-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103480819
1-(2-methylphenyl)-3-(1-phenylethyl)urea
CID 19165597
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
3-[(2-methylphenyl)carbamoylamino]butanoic acid
CID 61196856
(2R)-3,3-dimethyl-2-[(2,3,4-trifluorophenyl)carbamoylamino]butanoic acid
CID 103927487
2-[(2,5-dibromophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61468055
(2S)-2-[(4-bromo-5-fluoro-2-methylphenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 104877719

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid (CID 61196857) is 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid is Cc1ccccc1NC(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is HXNALSODBCUJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9-7-5-6-8-10(9)15-13(19)16-11(12(17)18)14(2,3)4/h5-8,11H,1-4H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid?
3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(2-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 61196857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).