3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid

C15H17F2NO3 — CID 120535316

IUPAC3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)Cc1ccc(F)cc1F)C1CC1)C(=O)O
InChIInChI=1S/C15H17F2NO3/c1-9(15(20)21)8-18(12-4-5-12)14(19)6-10-2-3-11(16)7-13(10)17/h2-3,7,9,12H,4-6,8H2,1H3,(H,20,21)
InChIKeySHZVBHIPKBXKQB-UHFFFAOYSA-N
MW297.30 g/mol
LogP2.22
Rot. Bonds6

About 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid

3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid (PubChem CID 120535316) has the molecular formula C15H17F2NO3 and a molecular weight of 297.30 g/mol. Its IUPAC name is 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid
PubChem CID120535316
Molecular FormulaC15H17F2NO3
Molecular Weight297.30 g/mol
Exact Mass297.12
IUPAC Name3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)Cc1ccc(F)cc1F)C1CC1)C(=O)O
InChIInChI=1S/C15H17F2NO3/c1-9(15(20)21)8-18(12-4-5-12)14(19)6-10-2-3-11(16)7-13(10)17/h2-3,7,9,12H,4-6,8H2,1H3,(H,20,21)
InChIKeySHZVBHIPKBXKQB-UHFFFAOYSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-[[2-(2,4-difluorophenyl)acetyl]-methylamino]-2-methylpropanoic acid
CID 124517356
4-(2,4-difluorophenyl)-2-methylbutanoic acid
CID 81009481
(2R)-3-[cyclopropyl-[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]-2-methylpropanoic acid
CID 125149189
N-(2-aminoethyl)-N-cyclobutyl-2-(2,4-difluorophenyl)acetamide
CID 102874077
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
3-[(2,4-difluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 62197976
3-amino-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]butanamide
CID 54870409
(2S)-2-amino-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]propanamide;hydrochloride
CID 119284890
2-bromo-N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]acetamide
CID 63679516
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)butanamide
CID 62838323

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid (CID 120535316) is 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid is CC(CN(C(=O)Cc1ccc(F)cc1F)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid?
The InChIKey is SHZVBHIPKBXKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO3/c1-9(15(20)21)8-18(12-4-5-12)14(19)6-10-2-3-11(16)7-13(10)17/h2-3,7,9,12H,4-6,8H2,1H3,(H,20,21).
What are the key properties of 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid?
3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid has a molecular weight of 297.30 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-[2-(2,4-difluorophenyl)acetyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 120535316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).