2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid

C15H21NO3 — CID 79793673

IUPAC2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCc1ccccc1C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-15(3,14(18)19)16-13(17)10-9-12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFIFJUBVACLBBBH-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.30
Rot. Bonds6

About 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid

2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid (PubChem CID 79793673) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
PubChem CID79793673
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCc1ccccc1C)C(=O)O
InChIInChI=1S/C15H21NO3/c1-4-15(3,14(18)19)16-13(17)10-9-12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFIFJUBVACLBBBH-UHFFFAOYSA-N
XLogP2.30
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(2-hydroxyphenyl)acetyl]amino]-2-methylbutanoic acid
CID 80740415
2-[[2-(2,6-dimethylphenyl)acetyl]amino]-2-methylbutanoic acid
CID 120686276
N-[3-(aminomethyl)pentan-3-yl]-3-(2-methylphenyl)propanamide
CID 63765909
N-(1-bromo-2-methylpropan-2-yl)-3-(2-methylphenyl)propanamide
CID 114307883
2-(3-benzamidopropanoylamino)-2-methylbutanoic acid
CID 79789289
N-(2-amino-2-ethylbutyl)-3-(2-methylphenyl)propanamide;hydrochloride
CID 119643019
3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 63283832
N-ethoxy-3-(2-methylphenyl)propanamide
CID 63290155
(2R)-3-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid
CID 79011047
N'-(3-aminopropanoyl)-3-(2-methylphenyl)propanehydrazide
CID 94268169
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
N-(2-bromo-4,4-dimethylpentyl)-3-(2-methylphenyl)propanamide
CID 107156685

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid (CID 79793673) is 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid is CCC(C)(NC(=O)CCc1ccccc1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid?
The InChIKey is FIFJUBVACLBBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-15(3,14(18)19)16-13(17)10-9-12-8-6-5-7-11(12)2/h5-8H,4,9-10H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid?
2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(2-methylphenyl)propanoylamino]butanoic acid is sourced from PubChem (CID 79793673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).