2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid

C14H19NO3 — CID 115186008

IUPAC2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C14H19NO3/c1-4-12(14(17)18)13(16)15(3)9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,17,18)
InChIKeyJTNWNWRFIPIAOZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.06
Rot. Bonds5

About 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid

2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid (PubChem CID 115186008) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
PubChem CID115186008
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid
SMILESCCC(C(=O)O)C(=O)N(C)Cc1ccc(C)cc1
InChIInChI=1S/C14H19NO3/c1-4-12(14(17)18)13(16)15(3)9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,17,18)
InChIKeyJTNWNWRFIPIAOZ-UHFFFAOYSA-N
XLogP2.06
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(methylamino)-3-[methyl-[(4-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 115189463
2-bromo-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 43211718
3-chloro-N,2-dimethyl-N-[(4-methylphenyl)methyl]propanamide
CID 62726574
2-[[[methyl-[(4-methylphenyl)methyl]carbamoyl]amino]methyl]butanoic acid
CID 65218795
2-[methyl(pyridin-3-ylmethyl)carbamoyl]butanoic acid
CID 115186030
2-amino-4-[methyl-[(4-methylphenyl)methyl]amino]-4-oxobutanoic acid
CID 115181103
(2S)-2-amino-N,3,3-trimethyl-N-[(4-methylphenyl)methyl]butanamide;hydrochloride
CID 119681885
N-[(4-methoxyphenyl)methyl]-N-methyl-2-(4-methylphenoxy)butanamide
CID 132651221
2-acetamido-N,3-dimethyl-N-[(4-methylphenyl)methyl]butanamide
CID 18114298
4-[(4-ethoxyphenyl)methyl-methylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103497496
2-(aminomethyl)-N,4,4-trimethyl-N-[(4-methylphenyl)methyl]pentanamide
CID 107471089
2-chloro-N-methyl-N-[(4-methylphenyl)methyl]acetamide
CID 2450177

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid?
The IUPAC name of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid (CID 115186008) is 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid.
What is the SMILES notation for 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid?
The canonical SMILES for 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid is CCC(C(=O)O)C(=O)N(C)Cc1ccc(C)cc1.
What is the InChIKey of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid?
The InChIKey is JTNWNWRFIPIAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-12(14(17)18)13(16)15(3)9-11-7-5-10(2)6-8-11/h5-8,12H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid?
2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methylphenyl)methyl]carbamoyl]butanoic acid is sourced from PubChem (CID 115186008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).