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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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).