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

C13H18N2O3 — CID 79792256

IUPAC2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-4-13(3,11(16)17)15-12(18)14-10-7-5-6-9(2)8-10/h5-8H,4H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZHPCUIXZCMMNJO-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.37
Rot. Bonds4

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

2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid (PubChem CID 79792256) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
PubChem CID79792256
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)Nc1cccc(C)c1)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-4-13(3,11(16)17)15-12(18)14-10-7-5-6-9(2)8-10/h5-8H,4H2,1-3H3,(H,16,17)(H2,14,15,18)
InChIKeyZHPCUIXZCMMNJO-UHFFFAOYSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-2-[[2-(3-methylanilino)-2-oxoethyl]amino]butanoic acid
CID 79788912
2-[(3-bromo-5-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 107576585
2-[(4-fluoro-3-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79801294
2-[(4-bromophenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798189
methyl 2-methyl-2-[(3-methylphenyl)carbamoylamino]propanoate
CID 3684111
2-[(4-ethylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 79798274
2,2-dimethyl-N-(3-methylphenyl)butanamide
CID 669985
2-methyl-2-[(3-methylphenyl)methylamino]butanoic acid
CID 78969372
1-(2-amino-2-ethylbutyl)-3-(3-methylphenyl)urea
CID 113283188
4,4-dimethyl-2-[[(3-methylphenyl)carbamoylamino]methyl]pentanoic acid
CID 107473750
1-hydroxy-3-(3-methylphenyl)urea
CID 10034960
2-methyl-2-[(2,4,6-tribromophenyl)carbamoylamino]butanoic acid
CID 79799059

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid (CID 79792256) is 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid is CCC(C)(NC(=O)Nc1cccc(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid?
The InChIKey is ZHPCUIXZCMMNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-13(3,11(16)17)15-12(18)14-10-7-5-6-9(2)8-10/h5-8H,4H2,1-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid?
2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3-methylphenyl)carbamoylamino]butanoic acid is sourced from PubChem (CID 79792256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).