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

C16H20F2N2O3 — CID 122008220

IUPAC3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1(c2ccc(F)cc2F)CC1)C(=O)O
InChIInChI=1S/C16H20F2N2O3/c1-10(14(21)22)8-20(2)15(23)19-9-16(5-6-16)12-4-3-11(17)7-13(12)18/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyMMBJAUOMQWTGHX-UHFFFAOYSA-N
MW326.34 g/mol
LogP2.36
Rot. Bonds6

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

3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122008220) has the molecular formula C16H20F2N2O3 and a molecular weight of 326.34 g/mol. Its IUPAC name is 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122008220
Molecular FormulaC16H20F2N2O3
Molecular Weight326.34 g/mol
Exact Mass326.14
IUPAC Name3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)NCC1(c2ccc(F)cc2F)CC1)C(=O)O
InChIInChI=1S/C16H20F2N2O3/c1-10(14(21)22)8-20(2)15(23)19-9-16(5-6-16)12-4-3-11(17)7-13(12)18/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyMMBJAUOMQWTGHX-UHFFFAOYSA-N
XLogP2.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2,4-difluorophenyl)cyclopentyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122010799
(2R)-2-amino-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]propanamide;hydrochloride
CID 120873749
3-[[1-(2,4-difluorophenyl)cyclopentyl]methylamino]-2-methyl-3-oxopropanoic acid
CID 122066556
3-[[1-(3-chlorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 122003196
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-hydroxy-4-methylpentanamide
CID 75393986
ethyl N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]carbamate
CID 110479352
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
3-[(3-fluorophenyl)methylcarbamoyl-methylamino]-2-methylpropanoic acid
CID 55007271
N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-3-methyl-2-pyridin-4-ylbutanamide
CID 119036910
3-[(2-chloro-5-fluorophenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 107530124
(2S)-N-[[1-(2,4-difluorophenyl)cyclopropyl]methyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 97064234
(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid (CID 122008220) is 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)NCC1(c2ccc(F)cc2F)CC1)C(=O)O.
What is the InChIKey of 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is MMBJAUOMQWTGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O3/c1-10(14(21)22)8-20(2)15(23)19-9-16(5-6-16)12-4-3-11(17)7-13(12)18/h3-4,7,10H,5-6,8-9H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid?
3-[[1-(2,4-difluorophenyl)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 326.34 g/mol, XLogP of 2.36, 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)cyclopropyl]methylcarbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122008220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).