2-[[(2R)-2-methylbutanoyl]amino]benzoate

C12H14NO3- — CID 6978566

IUPAC2-[[(2R)-2-methylbutanoyl]amino]benzoate
SMILESCC[C@@H](C)C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H15NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m1/s1
InChIKeyXZGSYONIZSNCTM-MRVPVSSYSA-M
MW220.25 g/mol
LogP1.03
Rot. Bonds4

About 2-[[(2R)-2-methylbutanoyl]amino]benzoate

2-[[(2R)-2-methylbutanoyl]amino]benzoate (PubChem CID 6978566) has the molecular formula C12H14NO3- and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-[[(2R)-2-methylbutanoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(2R)-2-methylbutanoyl]amino]benzoate
PubChem CID6978566
Molecular FormulaC12H14NO3-
Molecular Weight220.25 g/mol
Exact Mass220.10
IUPAC Name2-[[(2R)-2-methylbutanoyl]amino]benzoate
SMILESCC[C@@H](C)C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C12H15NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m1/s1
InChIKeyXZGSYONIZSNCTM-MRVPVSSYSA-M
XLogP1.03
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[(2R)-2-methylbutanoyl]amino]benzoate 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-[[(2R)-3-carboxylato-2-methylpropanoyl]amino]benzoate
CID 7784504
2-[[(2R)-2-phenylbutanoyl]amino]benzoate
CID 6957947
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
sodium 2-acetamidobenzoate
CID 23702638
N-(2-acetylphenyl)-2-methylpentanamide
CID 43183491
N-[2-(1-chloroethyl)phenyl]-2-methylbutanamide
CID 114304941
2-[(4-carboxylato-3-methylbutanoyl)amino]benzoate
CID 4097016
2-[[3-(ethylamino)-3-oxopropanoyl]amino]benzoate
CID 3574858
2-methyl-N-[2-[1-(methylamino)ethyl]phenyl]butanamide
CID 43507938
4,5-dimethoxy-2-[[(2S)-2-methylbutanoyl]amino]benzoate
CID 2221824
methyl 2-(2-methylpentanoylamino)benzoate
CID 2904418
2-[[(E)-1-hydroxybut-2-en-2-yl]amino]benzoate
CID 45089232

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-methylbutanoyl]amino]benzoate?
The IUPAC name of 2-[[(2R)-2-methylbutanoyl]amino]benzoate (CID 6978566) is 2-[[(2R)-2-methylbutanoyl]amino]benzoate.
What is the SMILES notation for 2-[[(2R)-2-methylbutanoyl]amino]benzoate?
The canonical SMILES for 2-[[(2R)-2-methylbutanoyl]amino]benzoate is CC[C@@H](C)C(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(2R)-2-methylbutanoyl]amino]benzoate?
The InChIKey is XZGSYONIZSNCTM-MRVPVSSYSA-M. The full InChI is InChI=1S/C12H15NO3/c1-3-8(2)11(14)13-10-7-5-4-6-9(10)12(15)16/h4-8H,3H2,1-2H3,(H,13,14)(H,15,16)/p-1/t8-/m1/s1.
What are the key properties of 2-[[(2R)-2-methylbutanoyl]amino]benzoate?
2-[[(2R)-2-methylbutanoyl]amino]benzoate has a molecular weight of 220.25 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-methylbutanoyl]amino]benzoate is sourced from PubChem (CID 6978566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).