3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

C18H24F2N2O3 — CID 122010799

IUPAC3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1(c2ccc(F)cc2F)CCCC1)C(=O)O
InChIInChI=1S/C18H24F2N2O3/c1-12(16(23)24)10-22(2)17(25)21-11-18(7-3-4-8-18)14-6-5-13(19)9-15(14)20/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyJLJBEGUKSGBMRX-UHFFFAOYSA-N
MW354.40 g/mol
LogP3.14
Rot. Bonds6

About 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid

3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122010799) has the molecular formula C18H24F2N2O3 and a molecular weight of 354.40 g/mol. Its IUPAC name is 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122010799
Molecular FormulaC18H24F2N2O3
Molecular Weight354.40 g/mol
Exact Mass354.18
IUPAC Name3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1(c2ccc(F)cc2F)CCCC1)C(=O)O
InChIInChI=1S/C18H24F2N2O3/c1-12(16(23)24)10-22(2)17(25)21-11-18(7-3-4-8-18)14-6-5-13(19)9-15(14)20/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,21,25)(H,23,24)
InChIKeyJLJBEGUKSGBMRX-UHFFFAOYSA-N
XLogP3.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122008220
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066556
(2R)-2-amino-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]propanamide;hydrochloride
CID 120873749
N-[[1-(2,4-difluorophenyl)cyclobutyl]methyl]propan-2-amine
CID 64560260
3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003196
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-hydroxy-4-methylpentanamide
CID 75393986
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
[1-(2,4-difluorophenyl)cyclobutyl]methanol
CID 83686222
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
N-[[1-(2,4-difluorophenyl)cycloheptyl]methyl]-2-methylpropan-2-amine
CID 64561227

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122010799) is 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCC1(c2ccc(F)cc2F)CCCC1)C(=O)O.
What is the InChIKey of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is JLJBEGUKSGBMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N2O3/c1-12(16(23)24)10-22(2)17(25)21-11-18(7-3-4-8-18)14-6-5-13(19)9-15(14)20/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H,21,25)(H,23,24).
What are the key properties of 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 354.40 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122010799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).