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

C15H18ClNO4 — CID 108808125

IUPAC2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-15(2,14(20)21)17-13(19)9-8-12(18)10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGVXNZARFEJAKPC-UHFFFAOYSA-N
MW311.76 g/mol
LogP2.67
Rot. Bonds7

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

2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid (PubChem CID 108808125) has the molecular formula C15H18ClNO4 and a molecular weight of 311.76 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
PubChem CID108808125
Molecular FormulaC15H18ClNO4
Molecular Weight311.76 g/mol
Exact Mass311.09
IUPAC Name2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H18ClNO4/c1-3-15(2,14(20)21)17-13(19)9-8-12(18)10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyGVXNZARFEJAKPC-UHFFFAOYSA-N
XLogP2.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylpropanoic acid
CID 108808131
2-[[4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid
CID 120686277
2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-2-methylbutanoic acid
CID 119199618
2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]-2-methylbutanoic acid
CID 79792860
N-(2-amino-2-methylpropyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119629074
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-2-methylbutanoic acid
CID 79792946
N-(2-amino-2-ethylbutyl)-4-(4-chlorophenyl)-4-oxobutanamide
CID 119642531
(2S)-2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]hexanoic acid
CID 120614077
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
(2S)-5-(4-chlorophenyl)-2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 173074580
2-(3-benzamidopropanoylamino)-2-methylbutanoic acid
CID 79789289

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid (CID 108808125) is 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CCC(=O)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
The InChIKey is GVXNZARFEJAKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO4/c1-3-15(2,14(20)21)17-13(19)9-8-12(18)10-4-6-11(16)7-5-10/h4-7H,3,8-9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid?
2-[[4-(4-chlorophenyl)-4-oxobutanoyl]amino]-2-methylbutanoic acid has a molecular weight of 311.76 g/mol, XLogP of 2.67, 7 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-methylbutanoic acid is sourced from PubChem (CID 108808125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).