2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid

C15H20ClNO3 — CID 119172027

IUPAC2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
SMILESCCC(CC)(C(=O)N(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-4-15(5-2,11-6-8-12(16)9-7-11)14(20)17(3)10-13(18)19/h6-9H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyXBKWNRPBSYKWFW-UHFFFAOYSA-N
MW297.78 g/mol
LogP2.94
Rot. Bonds6

About 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid

2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid (PubChem CID 119172027) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
PubChem CID119172027
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid
SMILESCCC(CC)(C(=O)N(C)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C15H20ClNO3/c1-4-15(5-2,11-6-8-12(16)9-7-11)14(20)17(3)10-13(18)19/h6-9H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyXBKWNRPBSYKWFW-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetic acid
CID 110466167
4-[(2-ethyl-2-phenylbutanoyl)-methylamino]butanoic acid
CID 119173353
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119233245
(2S)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119238087
(2R)-2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119244030
2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-[4-chloro-N-(2-methylidenebutyl)anilino]acetic acid
CID 66045975
2-[methyl-(2,2,2-trichloroacetyl)amino]acetic acid
CID 21402666
2-(4-chlorophenyl)-N,N,2-trimethylpropanamide
CID 71939020
2-[3-(4-chlorophenyl)sulfanylpropanoyl-methylamino]acetic acid
CID 43092152
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
2-(4-chloro-N-[2-(dimethylamino)-2-oxoethyl]anilino)acetic acid
CID 54925633

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid (CID 119172027) is 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid is CCC(CC)(C(=O)N(C)CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid?
The InChIKey is XBKWNRPBSYKWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-4-15(5-2,11-6-8-12(16)9-7-11)14(20)17(3)10-13(18)19/h6-9H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid?
2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid has a molecular weight of 297.78 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-2-ethylbutanoyl]-methylamino]acetic acid is sourced from PubChem (CID 119172027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).