3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid

C18H25ClN2O3 — CID 122000936

IUPAC3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC(c1ccc(Cl)cc1)C1CCCC1)C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-12(17(22)23)11-21(2)18(24)20-16(13-5-3-4-6-13)14-7-9-15(19)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyXOPYOBNDTJYACH-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.93
Rot. Bonds6

About 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122000936) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122000936
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC(c1ccc(Cl)cc1)C1CCCC1)C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-12(17(22)23)11-21(2)18(24)20-16(13-5-3-4-6-13)14-7-9-15(19)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyXOPYOBNDTJYACH-UHFFFAOYSA-N
XLogP3.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122000936) is 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC(c1ccc(Cl)cc1)C1CCCC1)C(=O)O.
What is the InChIKey of 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is XOPYOBNDTJYACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12(17(22)23)11-21(2)18(24)20-16(13-5-3-4-6-13)14-7-9-15(19)10-8-14/h7-10,12-13,16H,3-6,11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 352.86 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122000936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).