3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid

C15H20ClNO3 — CID 119347933

IUPAC3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10(7-13(18)19)17-14(20)15(2,3)9-11-5-4-6-12(16)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyRVSJNLWBUGHADW-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.89
Rot. Bonds6

About 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid

3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid (PubChem CID 119347933) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid
PubChem CID119347933
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)C(C)(C)Cc1cccc(Cl)c1
InChIInChI=1S/C15H20ClNO3/c1-10(7-13(18)19)17-14(20)15(2,3)9-11-5-4-6-12(16)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyRVSJNLWBUGHADW-UHFFFAOYSA-N
XLogP2.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-2,2-dimethylpropanamide
CID 111975796
2-(tert-butylamino)-N-[1-(3-chlorophenyl)propan-2-yl]acetamide
CID 78972710
cis-(1R,3S)-3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120677230
N-[2-(4-aminophenyl)ethyl]-3-(3-chlorophenyl)-2,2-dimethylpropanamide;hydrochloride
CID 119547992
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(3-chlorophenyl)acetamide
CID 62505107
5-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 82854339
(3S)-4-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761567
(2R)-3-amino-2-[(3-chlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 12013692
N-[1-(3-chlorophenyl)propan-2-yl]-2-(propan-2-ylamino)acetamide
CID 60843071
3-(3-chlorophenyl)-N-[[(3S)-3-hydroxythiolan-3-yl]methyl]-2,2-dimethylpropanamide
CID 97028633
(2S)-2-[1-(3-chlorophenyl)propan-2-ylamino]propanoic acid
CID 122038931
(3R)-3-[[2-(3-chlorophenyl)acetyl]amino]-5-phenylpentanoic acid
CID 53340951

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid (CID 119347933) is 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)C(C)(C)Cc1cccc(Cl)c1.
What is the InChIKey of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
The InChIKey is RVSJNLWBUGHADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(7-13(18)19)17-14(20)15(2,3)9-11-5-4-6-12(16)8-11/h4-6,8,10H,7,9H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid?
3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid has a molecular weight of 297.78 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)-2,2-dimethylpropanoyl]amino]butanoic acid is sourced from PubChem (CID 119347933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).