3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid

C15H19ClN2O3 — CID 122012885

IUPAC3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H19ClN2O3/c1-9(14(19)20)8-18(2)15(21)17-13-7-12(13)10-4-3-5-11(16)6-10/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,21)(H,19,20)/t9?,12-,13+/m0/s1
InChIKeySDEYQTPRGXJSRC-COKTVNPCSA-N
MW310.78 g/mol
LogP2.56
Rot. Bonds5

About 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid

3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122012885) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122012885
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C15H19ClN2O3/c1-9(14(19)20)8-18(2)15(21)17-13-7-12(13)10-4-3-5-11(16)6-10/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,21)(H,19,20)/t9?,12-,13+/m0/s1
InChIKeySDEYQTPRGXJSRC-COKTVNPCSA-N
XLogP2.56
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.56
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-[[3-(3-chlorophenyl)cyclohexyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122017071
2-methyl-3-[methyl-[(2-methylcyclopropyl)carbamoyl]amino]propanoic acid
CID 62409602
1-[2-(3-chlorophenyl)cyclopropyl]-3-(3-hydroxybutyl)urea
CID 111456067
3-[[3-(3-chlorophenyl)-2,2-dimethylpropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122006055
3-[[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]carbamoyl-methylamino]propanoic acid
CID 122012276
N-[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]-2-ethylpentanamide
CID 159264304
3-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-1-methyl-1-[(1-prop-2-ynylpyrazol-4-yl)methyl]urea
CID 97061470
3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003196
1-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
CID 99810588
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]-3-[4-(dimethylamino)phenyl]urea
CID 99810586
3-[[(1R,2R)-2-ethylcyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122013118

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid (CID 122012885) is 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)N[C@@H]1C[C@H]1c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is SDEYQTPRGXJSRC-COKTVNPCSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9(14(19)20)8-18(2)15(21)17-13-7-12(13)10-4-3-5-11(16)6-10/h3-6,9,12-13H,7-8H2,1-2H3,(H,17,21)(H,19,20)/t9?,12-,13+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid?
3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122012885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).