2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid

C15H22N2O3 — CID 115430375

IUPAC2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(C)c(N)c1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-15(5-2,14(19)20)9-17-13(18)11-7-6-10(3)12(16)8-11/h6-8H,4-5,9,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWSXBDUWQDOTYOB-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.20
Rot. Bonds6

About 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid

2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430375) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
PubChem CID115430375
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)c1ccc(C)c(N)c1)C(=O)O
InChIInChI=1S/C15H22N2O3/c1-4-15(5-2,14(19)20)9-17-13(18)11-7-6-10(3)12(16)8-11/h6-8H,4-5,9,16H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyWSXBDUWQDOTYOB-UHFFFAOYSA-N
XLogP2.20
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(3-amino-4-methylbenzoyl)amino]acetate
CID 60810629
3-amino-N-(2-hydroxy-2-methylpentyl)-4-methylbenzamide
CID 106289291
3-amino-4-methyl-N-(2-methyl-2-phenylpropyl)benzamide
CID 60987768
2-[(2,3-dihydro-1H-isoindole-5-carbonylamino)methyl]-2-ethylbutanoic acid
CID 103999277
3-amino-N-[2-(dimethylamino)-2-methylpropyl]-4-methylbenzamide
CID 54979034
2-[[[4-(aminomethyl)benzoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430415
3-amino-N-benzyl-4-methylbenzamide
CID 12607982
2-ethyl-2-[[(4-propan-2-ylbenzoyl)amino]methyl]butanoic acid
CID 115429720
4-[(3-amino-4-methylbenzoyl)amino]butanoic acid
CID 61158961
methyl 3-[(3-amino-4-methylbenzoyl)amino]propanoate
CID 43665854
5-[(3-amino-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 112547774
N-(2-amino-2-ethylbutyl)-3,4-dimethylbenzamide
CID 81484563

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid (CID 115430375) is 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)c1ccc(C)c(N)c1)C(=O)O.
What is the InChIKey of 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is WSXBDUWQDOTYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-15(5-2,14(19)20)9-17-13(18)11-7-6-10(3)12(16)8-11/h6-8H,4-5,9,16H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid?
2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-amino-4-methylbenzoyl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).