2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid

C16H22N2O4 — CID 120518474

IUPAC2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc(C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-5-16(4,15(21)22)18-14(20)12-8-6-11(7-9-12)13(19)17-10(2)3/h6-10H,5H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyCOSJODAUKFIWIK-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.81
Rot. Bonds6

About 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid

2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid (PubChem CID 120518474) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
PubChem CID120518474
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid
SMILESCCC(C)(NC(=O)c1ccc(C(=O)NC(C)C)cc1)C(=O)O
InChIInChI=1S/C16H22N2O4/c1-5-16(4,15(21)22)18-14(20)12-8-6-11(7-9-12)13(19)17-10(2)3/h6-10H,5H2,1-4H3,(H,17,19)(H,18,20)(H,21,22)
InChIKeyCOSJODAUKFIWIK-UHFFFAOYSA-N
XLogP1.81
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]propanoic acid
CID 120531734
2-[(4-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 79792550
2-methyl-2-[[4-(methylsulfanylmethyl)benzoyl]amino]butanoic acid
CID 79792554
2-[[4-(1,3-dithiolan-2-yl)benzoyl]amino]-2-methylbutanoic acid
CID 119199136
2-methyl-2-[[4-[(2-methylphenyl)sulfamoyl]benzoyl]amino]butanoic acid
CID 119199358
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
CID 108807858
2-[[4-(cyclopropylsulfamoyl)benzoyl]amino]-2-methylbutanoic acid
CID 119199013
2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-2-methylbutanoic acid
CID 120686259
2-methyl-2-[(5-methylfuran-3-carbonyl)amino]butanoic acid
CID 114819103
2-[2-(furan-3-carbonylamino)propanoylamino]-2-methylbutanoic acid
CID 119199037
2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]pentanoic acid
CID 120534623
2-[(4-amino-3,5-dichlorobenzoyl)amino]-2-methylbutanoic acid
CID 82832526

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid (CID 120518474) is 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid is CCC(C)(NC(=O)c1ccc(C(=O)NC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid?
The InChIKey is COSJODAUKFIWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-5-16(4,15(21)22)18-14(20)12-8-6-11(7-9-12)13(19)17-10(2)3/h6-10H,5H2,1-4H3,(H,17,19)(H,18,20)(H,21,22).
What are the key properties of 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid?
2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid has a molecular weight of 306.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]butanoic acid is sourced from PubChem (CID 120518474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).