2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid

C13H18N2O3 — CID 79798787

IUPAC2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(C)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-4-13(3,12(17)18)15-10-7-8(2)5-6-9(10)11(14)16/h5-7,15H,4H2,1-3H3,(H2,14,16)(H,17,18)
InChIKeyXOZVXMPGYQHJBS-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.76
Rot. Bonds5

About 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid

2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid (PubChem CID 79798787) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid.

Molecular Properties

Compound Name2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid
PubChem CID79798787
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid
SMILESCCC(C)(Nc1cc(C)ccc1C(N)=O)C(=O)O
InChIInChI=1S/C13H18N2O3/c1-4-13(3,12(17)18)15-10-7-8(2)5-6-9(10)11(14)16/h5-7,15H,4H2,1-3H3,(H2,14,16)(H,17,18)
InChIKeyXOZVXMPGYQHJBS-UHFFFAOYSA-N
XLogP1.76
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-carbamoyl-4-nitroanilino)-2-methylbutanoic acid
CID 79792901
2-[[2-(2,5-dimethylanilino)-2-oxoethyl]amino]-2-methylbutanoic acid
CID 79789622
2-[(2,4-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79793464
2-(3,5-dimethylanilino)-2-methylbutanoic acid
CID 71564852
2-[(2,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 79792717
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-2-hydroxy-5-methylbenzamide
CID 61119206
5-[(2-carbamoyl-5-methylanilino)methyl]-2-methylfuran-3-carboxylic acid
CID 62306705
1-[(2-carbamoyl-5-methylanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433325
2-[(3-carbamoyl-5-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 79799261
2-(2-bromoanilino)-2-methylbutanoic acid
CID 60994535
1-(2-carbamoyl-5-methylanilino)cyclohexane-1-carboxylic acid
CID 62307058
2-(2,6-dimethylanilino)-2-methylbutanoic acid
CID 70558960

Frequently Asked Questions

What is the IUPAC name of 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid?
The IUPAC name of 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid (CID 79798787) is 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid.
What is the SMILES notation for 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid?
The canonical SMILES for 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid is CCC(C)(Nc1cc(C)ccc1C(N)=O)C(=O)O.
What is the InChIKey of 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid?
The InChIKey is XOZVXMPGYQHJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-4-13(3,12(17)18)15-10-7-8(2)5-6-9(10)11(14)16/h5-7,15H,4H2,1-3H3,(H2,14,16)(H,17,18).
What are the key properties of 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid?
2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carbamoyl-5-methylanilino)-2-methylbutanoic acid is sourced from PubChem (CID 79798787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).