5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid

C12H16N2O3 — CID 79023087

IUPAC5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-3-10(13)11(15)14-8-5-4-7(2)9(6-8)12(16)17/h4-6,10H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyAPSFQRPKKSSKGO-JTQLQIEISA-N
MW236.27 g/mol
LogP1.37
Rot. Bonds4

About 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid

5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid (PubChem CID 79023087) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
PubChem CID79023087
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-3-10(13)11(15)14-8-5-4-7(2)9(6-8)12(16)17/h4-6,10H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyAPSFQRPKKSSKGO-JTQLQIEISA-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

5-(2-aminopentanoylamino)-2-methylbenzoic acid
CID 63654195
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
5-(2-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712184
2-amino-N-(3-iodo-4-methylphenyl)butanamide
CID 43707975
(2S)-N-(3-acetamido-4-methylphenyl)-2-aminobutanamide
CID 79024532
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
5-[(6-amino-2-methylheptanoyl)amino]-2-methylbenzoic acid
CID 65291238
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
CID 79023274
N-(4-acetamido-3-methylphenyl)-2-aminobutanamide
CID 43698853
2-amino-N-(4-methyl-3-nitrophenyl)butanamide
CID 43649478
5-(2-aminopentanoylamino)-2-methylbenzamide;hydrochloride
CID 119316574
2-amino-N-[3-(dimethylsulfamoyl)-4-methylphenyl]butanamide
CID 61259264

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid (CID 79023087) is 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid is CC[C@H](N)C(=O)Nc1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid?
The InChIKey is APSFQRPKKSSKGO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-10(13)11(15)14-8-5-4-7(2)9(6-8)12(16)17/h4-6,10H,3,13H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid?
5-[[(2S)-2-aminobutanoyl]amino]-2-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 5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 79023087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).