3-[(4-amino-3-methylbutanoyl)amino]benzoic acid

C12H16N2O3 — CID 81087394

IUPAC3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
SMILESCC(CN)CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-8(7-13)5-11(15)14-10-4-2-3-9(6-10)12(16)17/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyFAYNMIMUVBAVJJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.31
Rot. Bonds5

About 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid

3-[(4-amino-3-methylbutanoyl)amino]benzoic acid (PubChem CID 81087394) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
PubChem CID81087394
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(4-amino-3-methylbutanoyl)amino]benzoic acid
SMILESCC(CN)CC(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C12H16N2O3/c1-8(7-13)5-11(15)14-10-4-2-3-9(6-10)12(16)17/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)(H,16,17)
InChIKeyFAYNMIMUVBAVJJ-UHFFFAOYSA-N
XLogP1.31
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-amino-3-methylbutanoyl)amino]-N-propan-2-ylbenzamide
CID 81075273
4-amino-3-methyl-N-[3-(propanoylamino)phenyl]butanamide
CID 81087317
2-[3-[(4-amino-3-methylbutanoyl)amino]phenyl]acetic acid
CID 81080665
5-[(4-amino-3-methylbutanoyl)amino]pyridine-3-carboxylic acid
CID 81079129
3-(3-pyrrol-1-ylbutanoylamino)benzoic acid
CID 75482450
4-amino-3-methyl-N-(3-methylsulfonylphenyl)butanamide
CID 81075894
4-amino-N-[3-(methoxymethyl)phenyl]-3-methylbutanamide
CID 81075773
3-[[3-(3-methylbutanoylamino)phenyl]carbamoyl]benzoic acid
CID 2232856
4-amino-3-methyl-N-[3-(2-methylpropoxy)phenyl]butanamide
CID 81075304
5-[(4-amino-3-methylbutanoyl)amino]-2-bromobenzoic acid
CID 115296390
3-[(3-amino-3-methylbutanoyl)amino]benzoic acid
CID 64677151
methyl 3-[(5-amino-4-methylpentanoyl)amino]benzoate
CID 82012045

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid?
The IUPAC name of 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid (CID 81087394) is 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid is CC(CN)CC(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid?
The InChIKey is FAYNMIMUVBAVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8(7-13)5-11(15)14-10-4-2-3-9(6-10)12(16)17/h2-4,6,8H,5,7,13H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid?
3-[(4-amino-3-methylbutanoyl)amino]benzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-methylbutanoyl)amino]benzoic acid is sourced from PubChem (CID 81087394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).