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

C18H25ClN2O3 — CID 122017071

IUPAC3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCCC(c2cccc(Cl)c2)C1)C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-12(17(22)23)11-21(2)18(24)20-16-8-4-6-14(10-16)13-5-3-7-15(19)9-13/h3,5,7,9,12,14,16H,4,6,8,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyOMKVNTCSBFUEND-UHFFFAOYSA-N
MW352.86 g/mol
LogP3.73
Rot. Bonds5

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

3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122017071) has the molecular formula C18H25ClN2O3 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122017071
Molecular FormulaC18H25ClN2O3
Molecular Weight352.86 g/mol
Exact Mass352.16
IUPAC Name3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NC1CCCC(c2cccc(Cl)c2)C1)C(=O)O
InChIInChI=1S/C18H25ClN2O3/c1-12(17(22)23)11-21(2)18(24)20-16-8-4-6-14(10-16)13-5-3-7-15(19)9-13/h3,5,7,9,12,14,16H,4,6,8,10-11H2,1-2H3,(H,20,24)(H,22,23)
InChIKeyOMKVNTCSBFUEND-UHFFFAOYSA-N
XLogP3.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.86
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122017052
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
3-[[3-(3-chlorophenyl)cyclopentyl]carbamoyl-methylamino]propanoic acid
CID 122017047
2-methyl-3-[methyl-[(4-propan-2-ylcycloheptyl)carbamoyl]amino]propanoic acid
CID 122010343
3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122006055
3-[(4-hydroxy-4-phenylcyclohexyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122009970
3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003196
3-[(2-benzylcyclopentyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122002977
3-[[(4-chlorophenyl)-cyclopentylmethyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122000936
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
2-methyl-3-[methyl-[(2-methyloxan-4-yl)carbamoyl]amino]propanoic acid
CID 114108655
2-[[3-(3-chlorophenyl)cyclobutyl]amino]-N,N-dimethylacetamide
CID 43635314

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122017071) is 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NC1CCCC(c2cccc(Cl)c2)C1)C(=O)O.
What is the InChIKey of 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is OMKVNTCSBFUEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN2O3/c1-12(17(22)23)11-21(2)18(24)20-16-8-4-6-14(10-16)13-5-3-7-15(19)9-13/h3,5,7,9,12,14,16H,4,6,8,10-11H2,1-2H3,(H,20,24)(H,22,23).
What are the key properties of 3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 352.86 g/mol, XLogP of 3.73, 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)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122017071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).