3-[(3-amino-3-methylbutanoyl)amino]benzoic acid

C12H16N2O3 — CID 64677151

IUPAC3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
SMILESCC(C)(N)CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-12(2,13)7-10(15)14-9-5-3-4-8(6-9)11(16)17/h3-6H,7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNIZWIVOEQCWAJZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.45
Rot. Bonds4

About 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid

3-[(3-amino-3-methylbutanoyl)amino]benzoic acid (PubChem CID 64677151) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
PubChem CID64677151
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
SMILESCC(C)(N)CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-12(2,13)7-10(15)14-9-5-3-4-8(6-9)11(16)17/h3-6H,7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyNIZWIVOEQCWAJZ-UHFFFAOYSA-N
XLogP1.45
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 ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
3-[(2-tert-butylsulfanylacetyl)amino]benzoic acid
CID 28778973
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
CID 81087394
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]benzoic acid
CID 79805170
(3R)-3-amino-N-(3-methylphenyl)-3-phenylbutanamide
CID 59627240
3-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 64684468
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721
3-amino-N-(3,4-dicyanophenyl)-3-methylbutanamide
CID 107790582

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid (CID 64677151) is 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid is CC(C)(N)CC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid?
The InChIKey is NIZWIVOEQCWAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,13)7-10(15)14-9-5-3-4-8(6-9)11(16)17/h3-6H,7,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid?
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-3-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 64677151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).