4-[(3-amino-4-methylbenzoyl)amino]butanoic acid

C12H16N2O3 — CID 61158961

IUPAC4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NCCCC(=O)O)cc1N
InChIInChI=1S/C12H16N2O3/c1-8-4-5-9(7-10(8)13)12(17)14-6-2-3-11(15)16/h4-5,7H,2-3,6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyIALDFGXAQNRCAD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.17
Rot. Bonds5

About 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid

4-[(3-amino-4-methylbenzoyl)amino]butanoic acid (PubChem CID 61158961) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
PubChem CID61158961
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
SMILESCc1ccc(C(=O)NCCCC(=O)O)cc1N
InChIInChI=1S/C12H16N2O3/c1-8-4-5-9(7-10(8)13)12(17)14-6-2-3-11(15)16/h4-5,7H,2-3,6,13H2,1H3,(H,14,17)(H,15,16)
InChIKeyIALDFGXAQNRCAD-UHFFFAOYSA-N
XLogP1.17
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 ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
methyl 6-[(3-amino-4-methylbenzoyl)amino]hexanoate
CID 110488216
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
tert-butyl N-[3-[(3-amino-4-methylbenzoyl)amino]propyl]carbamate
CID 104932578
6-[(3-chloro-4-methylbenzoyl)amino]hexanoic acid
CID 55161013
6-[(3-fluoro-4-methylbenzoyl)amino]hexanoic acid
CID 16787400
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
4-amino-N-(5-amino-5-oxopentyl)-3-methylbenzamide
CID 106233185
3-amino-N-[2-(dimethylcarbamoylamino)ethyl]-4-methylbenzamide
CID 83107775
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
5-[(3,4-dihydroxybenzoyl)amino]pentanoic acid
CID 107728107
4-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752465

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid?
The IUPAC name of 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid (CID 61158961) is 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid?
The canonical SMILES for 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid is Cc1ccc(C(=O)NCCCC(=O)O)cc1N.
What is the InChIKey of 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid?
The InChIKey is IALDFGXAQNRCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-4-5-9(7-10(8)13)12(17)14-6-2-3-11(15)16/h4-5,7H,2-3,6,13H2,1H3,(H,14,17)(H,15,16).
What are the key properties of 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid?
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-4-methylbenzoyl)amino]butanoic acid is sourced from PubChem (CID 61158961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).