4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid

C12H16N2O3 — CID 79024587

IUPAC4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
SMILESCC[C@@H](N)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H16N2O3/c1-3-9(13)11(15)14-10-5-4-8(12(16)17)6-7(10)2/h4-6,9H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyIAIZRROXPMENET-SECBINFHSA-N
MW236.27 g/mol
LogP1.37
Rot. Bonds4

About 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid

4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid (PubChem CID 79024587) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
PubChem CID79024587
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
SMILESCC[C@@H](N)C(=O)Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C12H16N2O3/c1-3-9(13)11(15)14-10-5-4-8(12(16)17)6-7(10)2/h4-6,9H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1
InChIKeyIAIZRROXPMENET-SECBINFHSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-aminobutanoylamino)-3-methylbenzoic acid
CID 43714054
4-(2-aminobutanoylamino)-3-methylbenzamide
CID 43706667
4-[[(2S)-2-aminobutanoyl]amino]-3-fluorobenzoic acid
CID 79023474
2-amino-N-(4-fluoro-2-methylphenyl)butanamide
CID 43649448
4-[(3-chloro-2-methylpropanoyl)amino]-3-methylbenzoic acid
CID 62726428
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
CID 79025228
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
N-(4-acetamido-3-methylphenyl)-2-aminobutanamide
CID 43698853
3-methyl-4-(2-phenoxybutanoylamino)benzoic acid
CID 17342639
4-[(2-amino-2-ethylbutanoyl)amino]-3-methylbenzoic acid
CID 79810418
methyl 4-[[(2S)-2-aminopentanoyl]amino]-3-methylbenzoate
CID 107568716
4-(3-ethylpentan-3-ylcarbamoylamino)-3-methylbenzoic acid
CID 65042895

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid (CID 79024587) is 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid is CC[C@@H](N)C(=O)Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid?
The InChIKey is IAIZRROXPMENET-SECBINFHSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-9(13)11(15)14-10-5-4-8(12(16)17)6-7(10)2/h4-6,9H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t9-/m1/s1.
What are the key properties of 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid?
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 79024587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).