4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

C13H16N2O5 — CID 66003486

IUPAC4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(C(N)=O)cc1)CC(=O)O
InChIInChI=1S/C13H16N2O5/c1-13(20,6-10(16)17)7-15-12(19)9-4-2-8(3-5-9)11(14)18/h2-5,20H,6-7H2,1H3,(H2,14,18)(H,15,19)(H,16,17)
InChIKeyHSJLFPMCBQWHJI-UHFFFAOYSA-N
MW280.28 g/mol
LogP-0.26
Rot. Bonds6

About 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid

4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (PubChem CID 66003486) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
PubChem CID66003486
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
SMILESCC(O)(CNC(=O)c1ccc(C(N)=O)cc1)CC(=O)O
InChIInChI=1S/C13H16N2O5/c1-13(20,6-10(16)17)7-15-12(19)9-4-2-8(3-5-9)11(14)18/h2-5,20H,6-7H2,1H3,(H2,14,18)(H,15,19)(H,16,17)
InChIKeyHSJLFPMCBQWHJI-UHFFFAOYSA-N
XLogP-0.26
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66000907
4-[(4-carbamoylphenyl)carbamoylamino]-3-hydroxy-3-methylbutanoic acid
CID 66003381
3-hydroxy-3-methyl-4-(thiophene-3-carbonylamino)butanoic acid
CID 66000914
3-hydroxy-4-[(3-hydroxy-4-iodobenzoyl)amino]-3-methylbutanoic acid
CID 114103303
4-[(4-bromo-3-fluorobenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001744
3-hydroxy-3-methyl-4-[(2-oxo-1H-pyridine-4-carbonyl)amino]butanoic acid
CID 114039659
4-N-(4-hydroxy-2,2-dimethylbutyl)benzene-1,4-dicarboxamide
CID 103772906
4-N-(2-hydroxy-2,3-dimethylpentyl)benzene-1,4-dicarboxamide
CID 111463618
4-[(3,5-dimethoxybenzoyl)amino]-3-hydroxy-3-methylbutanoic acid
CID 66001318
4-(3H-benzimidazole-5-carbonylamino)-3-hydroxy-3-methylbutanoic acid
CID 66002921
4-N-(4-hydroxy-2,2-dimethylpentyl)benzene-1,4-dicarboxamide
CID 111520130
3-hydroxy-3-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 66002927

Frequently Asked Questions

What is the IUPAC name of 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The IUPAC name of 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid (CID 66003486) is 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is CC(O)(CNC(=O)c1ccc(C(N)=O)cc1)CC(=O)O.
What is the InChIKey of 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
The InChIKey is HSJLFPMCBQWHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(20,6-10(16)17)7-15-12(19)9-4-2-8(3-5-9)11(14)18/h2-5,20H,6-7H2,1H3,(H2,14,18)(H,15,19)(H,16,17).
What are the key properties of 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid?
4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 280.28 g/mol, XLogP of -0.26, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-carbamoylbenzoyl)amino]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 66003486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).