4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C14H17ClN2O4 — CID 65300170

IUPAC4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-8-9-5-3-4-6-10(9)15/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyVZEIWLOEDYYYED-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.17
Rot. Bonds5

About 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65300170) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65300170
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(C)(CC(=O)NC(=O)NCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C14H17ClN2O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-8-9-5-3-4-6-10(9)15/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeyVZEIWLOEDYYYED-UHFFFAOYSA-N
XLogP2.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(2-chlorophenyl)methylcarbamoyl]propanamide
CID 43146071
2,2-dimethyl-4-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 114700737
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65263929
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
CID 62820582
2,2-dimethyl-4-[(3-methyl-2-pyridinyl)methylcarbamoylamino]-4-oxobutanoic acid
CID 65301601
1-[(2-chlorophenyl)methyl]-3-[(E)-2,3,3-trimethylbut-1-enyl]urea
CID 108914972
(3S)-N-[(2-chlorophenyl)methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 9079138
1-[(2-chlorophenyl)methyl]-3-propan-2-ylurea
CID 23548600
2-[[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62821190
4-[(2-ethoxyphenyl)methylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 119133691
2-[tert-butyl-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]amino]acetic acid
CID 79263016
N-benzyl-N'-[(2-chlorophenyl)methyl]propanediamide
CID 108945203

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65300170) is 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(C)(CC(=O)NC(=O)NCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is VZEIWLOEDYYYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-14(2,12(19)20)7-11(18)17-13(21)16-8-9-5-3-4-6-10(9)15/h3-6H,7-8H2,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 312.75 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65300170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).