4-[[(2S)-2-aminobutanoyl]amino]benzoic acid

C11H14N2O3 — CID 79023274

IUPAC4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-2-9(12)10(14)13-8-5-3-7(4-6-8)11(15)16/h3-6,9H,2,12H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyAXQSYQPUTLJHEO-VIFPVBQESA-N
MW222.24 g/mol
LogP1.06
Rot. Bonds4

About 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid

4-[[(2S)-2-aminobutanoyl]amino]benzoic acid (PubChem CID 79023274) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
PubChem CID79023274
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-[[(2S)-2-aminobutanoyl]amino]benzoic acid
SMILESCC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C11H14N2O3/c1-2-9(12)10(14)13-8-5-3-7(4-6-8)11(15)16/h3-6,9H,2,12H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1
InChIKeyAXQSYQPUTLJHEO-VIFPVBQESA-N
XLogP1.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]benzoic acid
CID 155708158
ethyl 4-(2-aminobutanoylamino)benzoate
CID 61252115
4-[[(2S)-2-aminobutanoyl]amino]-N,N-diethylbenzamide
CID 79023506
4-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023128
4-[(2-amino-3-phenylpropanoyl)amino]benzoic acid
CID 22161473
4-[[(2S)-2-amino-3-phenylpropanoyl]amino]benzoic acid;hydrochloride
CID 175395798
2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 43704509
(2S)-2-amino-N-(4-ethylsulfonylphenyl)butanamide
CID 79024721
4-[2-(sulfanylmethyl)butanoylamino]benzoic acid
CID 88611493
4-[[(2R)-2-aminobutanoyl]amino]-3-methylbenzoic acid
CID 79024587
5-[[(2S)-2-aminobutanoyl]amino]-2-methylbenzoic acid
CID 79023087
5-[[(2S)-2-aminobutanoyl]amino]pyridine-3-carboxylic acid
CID 79022911

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid (CID 79023274) is 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid is CC[C@H](N)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid?
The InChIKey is AXQSYQPUTLJHEO-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14N2O3/c1-2-9(12)10(14)13-8-5-3-7(4-6-8)11(15)16/h3-6,9H,2,12H2,1H3,(H,13,14)(H,15,16)/t9-/m0/s1.
What are the key properties of 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid?
4-[[(2S)-2-aminobutanoyl]amino]benzoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminobutanoyl]amino]benzoic acid is sourced from PubChem (CID 79023274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).