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

C12H16N2O3 — CID 113442786

IUPAC4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
SMILESCC[C@H](N)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-3-10(13)11(15)14(2)9-6-4-8(5-7-9)12(16)17/h4-7,10H,3,13H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyLGYBEIGQIYWECS-JTQLQIEISA-N
MW236.27 g/mol
LogP1.08
Rot. Bonds4

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

4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid (PubChem CID 113442786) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
PubChem CID113442786
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid
SMILESCC[C@H](N)C(=O)N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H16N2O3/c1-3-10(13)11(15)14(2)9-6-4-8(5-7-9)12(16)17/h4-7,10H,3,13H2,1-2H3,(H,16,17)/t10-/m0/s1
InChIKeyLGYBEIGQIYWECS-JTQLQIEISA-N
XLogP1.08
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2S)-2-amino-4-methylpentanoyl]-methylamino]benzoic acid
CID 104698691
2-amino-N-(4-hydroxyphenyl)-N-methylbutanamide
CID 107734416
4-[2-ethylhexanoyl(methyl)amino]benzoic acid
CID 104698018
(2S)-2-amino-N-(3-hydroxyphenyl)-N-methylbutanamide
CID 107734784
4-(dimethylamino)benzoic acid;ethanamine
CID 159433676
2-amino-N-(4-tert-butylphenyl)-3-hydroxy-N-methylpropanamide
CID 115179679
4-[methyl(2-methylsulfonylpropanoyl)amino]benzoic acid
CID 104697933
2-amino-3-hydroxy-N-methyl-N-(4-methylphenyl)propanamide
CID 115179676
(2R)-2-amino-N-(4-ethylphenyl)-N,4-dimethylpentanamide
CID 104903373
4-[2-cyclopropylpropanoyl(methyl)amino]benzoic acid
CID 104698132
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid (CID 113442786) is 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid is CC[C@H](N)C(=O)N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid?
The InChIKey is LGYBEIGQIYWECS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-10(13)11(15)14(2)9-6-4-8(5-7-9)12(16)17/h4-7,10H,3,13H2,1-2H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid?
4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-aminobutanoyl]-methylamino]benzoic acid is sourced from PubChem (CID 113442786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).