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

C15H20N2O4 — CID 80537249

IUPAC2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1cccc(C(=O)NCC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-10-4-3-5-12(8-10)14(19)17-9-13(18)16-7-6-11(2)15(20)21/h3-5,8,11H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyJPFFNNDCKGRIPR-UHFFFAOYSA-N
MW292.33 g/mol
LogP0.95
Rot. Bonds7

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

2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid (PubChem CID 80537249) has the molecular formula C15H20N2O4 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
PubChem CID80537249
Molecular FormulaC15H20N2O4
Molecular Weight292.33 g/mol
Exact Mass292.14
IUPAC Name2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
SMILESCc1cccc(C(=O)NCC(=O)NCCC(C)C(=O)O)c1
InChIInChI=1S/C15H20N2O4/c1-10-4-3-5-12(8-10)14(19)17-9-13(18)16-7-6-11(2)15(20)21/h3-5,8,11H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyJPFFNNDCKGRIPR-UHFFFAOYSA-N
XLogP0.95
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-hydroxy-2-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid
CID 61242923
methyl 3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoate
CID 60637105
4-[(3-carbamoylbenzoyl)amino]-2-methylbutanoic acid
CID 80540452
N-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-methylbenzamide
CID 34675021
3-methyl-N-[2-oxo-2-(3-phenoxypropylamino)ethyl]benzamide
CID 51241490
3-methyl-N-[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]benzamide
CID 8733376
3-bromo-N-[2-(3-methylbutylamino)-2-oxoethyl]benzamide
CID 51162907
3-methyl-N-phenacylbenzamide
CID 3417494
2-hydroxy-2-methyl-3-[[2-[(3-methylbenzoyl)amino]acetyl]amino]propanoic acid
CID 66172158
2-methyl-4-[(3-methylsulfonylbenzoyl)amino]butanoic acid
CID 80537996
N-[2-[(3,3-difluoro-2-hydroxypropyl)amino]-2-oxoethyl]-3-methylbenzamide
CID 104889718
2-methyl-4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 80538249

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid (CID 80537249) is 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid is Cc1cccc(C(=O)NCC(=O)NCCC(C)C(=O)O)c1.
What is the InChIKey of 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
The InChIKey is JPFFNNDCKGRIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-10-4-3-5-12(8-10)14(19)17-9-13(18)16-7-6-11(2)15(20)21/h3-5,8,11H,6-7,9H2,1-2H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid?
2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid has a molecular weight of 292.33 g/mol, XLogP of 0.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]butanoic acid is sourced from PubChem (CID 80537249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).