2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid

C13H16ClNO3 — CID 81323987

IUPAC2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1cc(Cl)cc(C(=O)N(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H16ClNO3/c1-8-5-9(7-10(14)6-8)11(16)15(4)13(2,3)12(17)18/h5-7H,1-4H3,(H,17,18)
InChIKeyQMEQXJSEJRHVAC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.58
Rot. Bonds3

About 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid

2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 81323987) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID81323987
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1cc(Cl)cc(C(=O)N(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C13H16ClNO3/c1-8-5-9(7-10(14)6-8)11(16)15(4)13(2,3)12(17)18/h5-7H,1-4H3,(H,17,18)
InChIKeyQMEQXJSEJRHVAC-UHFFFAOYSA-N
XLogP2.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid (CID 81323987) is 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid is Cc1cc(Cl)cc(C(=O)N(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is QMEQXJSEJRHVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-8-5-9(7-10(14)6-8)11(16)15(4)13(2,3)12(17)18/h5-7H,1-4H3,(H,17,18).
What are the key properties of 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 81323987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).