4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid

C13H18N2O3 — CID 81273308

IUPAC4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
SMILESCc1cc(NCC(C)CC(=O)O)ccc1C(N)=O
InChIInChI=1S/C13H18N2O3/c1-8(5-12(16)17)7-15-10-3-4-11(13(14)18)9(2)6-10/h3-4,6,8,15H,5,7H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyXLWIYGPBWZSCLQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.62
Rot. Bonds6

About 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid

4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid (PubChem CID 81273308) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
PubChem CID81273308
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
SMILESCc1cc(NCC(C)CC(=O)O)ccc1C(N)=O
InChIInChI=1S/C13H18N2O3/c1-8(5-12(16)17)7-15-10-3-4-11(13(14)18)9(2)6-10/h3-4,6,8,15H,5,7H2,1-2H3,(H2,14,18)(H,16,17)
InChIKeyXLWIYGPBWZSCLQ-UHFFFAOYSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-ethoxy-3-methylanilino)-3-methylbutanoic acid
CID 115219712
4-(3-aminobutylamino)-2-methylbenzamide
CID 81279593
3-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid
CID 81273843
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578
4-[2-(ethylamino)ethylamino]-2-methylbenzamide
CID 81279586
4-[(3-carbamoyl-2-pyridinyl)amino]-3-methylbutanoic acid
CID 81065361
3-methyl-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115219748
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
3-methyl-4-(2,3,5,6-tetramethylanilino)butanoic acid
CID 115219701
2-chloro-4-(2-methylpropylamino)benzamide
CID 43736438
4-[(3-amino-2,2-difluoropropyl)amino]-2-methylbenzamide
CID 114384441
4-(3H-benzimidazol-5-ylamino)-3-methylbutanoic acid
CID 115219744

Frequently Asked Questions

What is the IUPAC name of 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid (CID 81273308) is 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid is Cc1cc(NCC(C)CC(=O)O)ccc1C(N)=O.
What is the InChIKey of 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
The InChIKey is XLWIYGPBWZSCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8(5-12(16)17)7-15-10-3-4-11(13(14)18)9(2)6-10/h3-4,6,8,15H,5,7H2,1-2H3,(H2,14,18)(H,16,17).
What are the key properties of 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid?
4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.62, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carbamoyl-3-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 81273308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).