2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid

C14H16ClNO4 — CID 108808131

IUPAC2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-14(2,13(19)20)16-12(18)8-7-11(17)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyGJZLMJVMDXDLLE-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.28
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid

2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid (PubChem CID 108808131) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
PubChem CID108808131
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C14H16ClNO4/c1-14(2,13(19)20)16-12(18)8-7-11(17)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyGJZLMJVMDXDLLE-UHFFFAOYSA-N
XLogP2.28
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 108808125
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119629074
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119629073
N-(1-amino-2-cyclopropylpropan-2-yl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119574756
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylpropanoic acid
CID 61261362
4-(4-aminophenyl)-N-tert-butyl-4-oxobutanamide
CID 94267745
N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119642531
N-(2-aminoethyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119384394
N-benzhydryl-4-(4-chlorophenyl)-4-oxobutanamide
CID 39676655
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
2-[3-(5-chloro-2-methoxyanilino)propanoylamino]-2-methylpropanoic acid
CID 119187451
2-[[2-[3-(4-chlorophenyl)phenyl]acetyl]amino]-2-methylpropanoic acid
CID 134589022

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid (CID 108808131) is 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid is CC(C)(NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
The InChIKey is GJZLMJVMDXDLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-14(2,13(19)20)16-12(18)8-7-11(17)9-3-5-10(15)6-4-9/h3-6H,7-8H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid?
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 108808131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).