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

C17H23ClN2O3 — CID 122017052

IUPAC3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCC(c2cccc(Cl)c2)C1)C(=O)O
InChIInChI=1S/C17H23ClN2O3/c1-11(16(21)22)10-20(2)17(23)19-15-7-6-13(9-15)12-4-3-5-14(18)8-12/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyRKWPQJDINSHFKG-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.34
Rot. Bonds5

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

3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122017052) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122017052
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCC(c2cccc(Cl)c2)C1)C(=O)O
InChIInChI=1S/C17H23ClN2O3/c1-11(16(21)22)10-20(2)17(23)19-15-7-6-13(9-15)12-4-3-5-14(18)8-12/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyRKWPQJDINSHFKG-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122017071
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
CID 122017047
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122006055
3-[(4-ethylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 55007231
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970
N-[3-(3-chlorophenyl)cyclopentyl]-4-hydroxypiperidine-1-carboxamide
CID 128692837
3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003196
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343
2-[[3-(3-chlorophenyl)cyclobutyl]amino]-N,N-dimethylacetamide
CID 43635314
2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
CID 114108655
2-methyl-3-[methyl-[(3,3,5,5-tetramethylcyclohexyl)carbamoyl]amino]propanoic acid
CID 103968098

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122017052) is 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCC(c2cccc(Cl)c2)C1)C(=O)O.
What is the InChIKey of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is RKWPQJDINSHFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-11(16(21)22)10-20(2)17(23)19-15-7-6-13(9-15)12-4-3-5-14(18)8-12/h3-5,8,11,13,15H,6-7,9-10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 338.84 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122017052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).