3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C16H21ClN2O3 — CID 122003196

IUPAC3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1(c2cccc(Cl)c2)CC1)C(=O)O
InChIInChI=1S/C16H21ClN2O3/c1-11(14(20)21)9-19(2)15(22)18-10-16(6-7-16)12-4-3-5-13(17)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyLXHOMXICKLLOFC-UHFFFAOYSA-N
MW324.81 g/mol
LogP2.73
Rot. Bonds6

About 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122003196) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122003196
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1(c2cccc(Cl)c2)CC1)C(=O)O
InChIInChI=1S/C16H21ClN2O3/c1-11(14(20)21)9-19(2)15(22)18-10-16(6-7-16)12-4-3-5-13(17)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyLXHOMXICKLLOFC-UHFFFAOYSA-N
XLogP2.73
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122008220
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]propanamide
CID 110441339
(2R)-2-amino-N-[[1-(3-chlorophenyl)cyclopentyl]methyl]propanamide;hydrochloride
CID 119303910
3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122006055
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618958
(2R)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylbutanamide
CID 94643933
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010799
N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-(methylamino)acetamide;hydrochloride
CID 119799732
(2R)-2-amino-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303940
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122012885
3-chloro-N-[(1-phenylcyclopropyl)methyl]benzamide
CID 18153649
2-methyl-3-[methyl-[2-oxo-2-[(1-phenylcyclohexyl)methylamino]ethyl]amino]propanoic acid
CID 122120195

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122003196) is 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCC1(c2cccc(Cl)c2)CC1)C(=O)O.
What is the InChIKey of 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is LXHOMXICKLLOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-11(14(20)21)9-19(2)15(22)18-10-16(6-7-16)12-4-3-5-13(17)8-12/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 324.81 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122003196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).