3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid

C14H20N2O3 — CID 61153924

IUPAC3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)[C@@H](N)C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-8-9(13(18)19)6-5-7-10(8)16-12(17)11(15)14(2,3)4/h5-7,11H,15H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyURGHMKZCARIEHF-LLVKDONJSA-N
MW264.32 g/mol
LogP2.01
Rot. Bonds3

About 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid

3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid (PubChem CID 61153924) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
PubChem CID61153924
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)[C@@H](N)C(C)(C)C)cccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-8-9(13(18)19)6-5-7-10(8)16-12(17)11(15)14(2,3)4/h5-7,11H,15H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1
InChIKeyURGHMKZCARIEHF-LLVKDONJSA-N
XLogP2.01
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic 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

2-amino-N-(2,3-dimethylphenyl)-3,3-dimethylbutanamide
CID 76892662
2-amino-N-(3-chloro-2-methylphenyl)-3,3-dimethylbutanamide
CID 76892391
3-[(2-bromo-3-methylbutanoyl)amino]-2-methylbenzoic acid
CID 43695905
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
2-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]benzamide
CID 61148588
3-[[2-(carbamoylamino)-3-methylbutanoyl]amino]-2-methylbenzoic acid
CID 62947061
(2R)-2-amino-N-(2-hydroxy-3-methylphenyl)-3,3-dimethylbutanamide
CID 103930188
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658
3-[2-(carbamoylamino)propanoylamino]-2-methylbenzoic acid
CID 62948566
(2S)-2-amino-3,3-dimethyl-N-(2-methylphenyl)butanamide;hydrochloride
CID 119670466
methyl 2-[(2-amino-3,3-dimethylbutanoyl)amino]benzoate
CID 76893535
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid (CID 61153924) is 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)[C@@H](N)C(C)(C)C)cccc1C(=O)O.
What is the InChIKey of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid?
The InChIKey is URGHMKZCARIEHF-LLVKDONJSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-8-9(13(18)19)6-5-7-10(8)16-12(17)11(15)14(2,3)4/h5-7,11H,15H2,1-4H3,(H,16,17)(H,18,19)/t11-/m1/s1.
What are the key properties of 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid?
3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 61153924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).