2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid

C13H16ClNO3 — CID 91345980

IUPAC2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid
SMILESCCc1cc(Cl)cc(C)c1C(=O)NC(C)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-4-9-6-10(14)5-7(2)11(9)12(16)15-8(3)13(17)18/h5-6,8H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDUSBDVLLURHNGQ-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.41
Rot. Bonds4

About 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid

2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid (PubChem CID 91345980) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid
PubChem CID91345980
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid
SMILESCCc1cc(Cl)cc(C)c1C(=O)NC(C)C(=O)O
InChIInChI=1S/C13H16ClNO3/c1-4-9-6-10(14)5-7(2)11(9)12(16)15-8(3)13(17)18/h5-6,8H,4H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyDUSBDVLLURHNGQ-UHFFFAOYSA-N
XLogP2.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid?
The IUPAC name of 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid (CID 91345980) is 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid is CCc1cc(Cl)cc(C)c1C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid?
The InChIKey is DUSBDVLLURHNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-4-9-6-10(14)5-7(2)11(9)12(16)15-8(3)13(17)18/h5-6,8H,4H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid?
2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid has a molecular weight of 269.73 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-ethyl-6-methylbenzoyl)amino]propanoic acid is sourced from PubChem (CID 91345980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).