2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid

C17H22F2N2O4 — CID 122100783

IUPAC2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)NCCc1ccc(OC(F)F)cc1)C1CC1
InChIInChI=1S/C17H22F2N2O4/c1-11(16(23)24)21(13-4-5-13)10-15(22)20-9-8-12-2-6-14(7-3-12)25-17(18)19/h2-3,6-7,11,13,17H,4-5,8-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyYJNUGPJAKKBRHS-UHFFFAOYSA-N
MW356.37 g/mol
LogP1.88
Rot. Bonds10

About 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid

2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid (PubChem CID 122100783) has the molecular formula C17H22F2N2O4 and a molecular weight of 356.37 g/mol. Its IUPAC name is 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid
PubChem CID122100783
Molecular FormulaC17H22F2N2O4
Molecular Weight356.37 g/mol
Exact Mass356.15
IUPAC Name2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid
SMILESCC(C(=O)O)N(CC(=O)NCCc1ccc(OC(F)F)cc1)C1CC1
InChIInChI=1S/C17H22F2N2O4/c1-11(16(23)24)21(13-4-5-13)10-15(22)20-9-8-12-2-6-14(7-3-12)25-17(18)19/h2-3,6-7,11,13,17H,4-5,8-10H2,1H3,(H,20,22)(H,23,24)
InChIKeyYJNUGPJAKKBRHS-UHFFFAOYSA-N
XLogP1.88
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911233
2-[cyclopropyl(1-cyclopropylethyl)amino]-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 78896739
2-[cyclopropyl-[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl]amino]propanoic acid
CID 122100801
2-[cyclopropyl-[2-(3,3-diphenylpropylamino)-2-oxoethyl]amino]propanoic acid
CID 122100872
2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 60672445
2-[cyclopropyl-[[3-(difluoromethoxy)phenyl]methyl]amino]propanoic acid
CID 122100606
(2S)-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-methylbutanamide
CID 94018114
2-cyclopent-2-en-1-yl-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 78808475
N-[2-[4-(difluoromethoxy)phenyl]ethyl]-2-(N,2,5-trimethylanilino)acetamide
CID 60525094
2-[2-(4-chlorophenyl)azetidin-1-yl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 71866137
2-[(2S)-2-(4-chlorophenyl)azetidin-1-yl]-N-[2-[4-(difluoromethoxy)phenyl]ethyl]acetamide
CID 96522228
(2S,3S)-2-amino-N-[2-[4-(difluoromethoxy)phenyl]ethyl]-3-methylpentanamide
CID 61259364

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid (CID 122100783) is 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid is CC(C(=O)O)N(CC(=O)NCCc1ccc(OC(F)F)cc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid?
The InChIKey is YJNUGPJAKKBRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O4/c1-11(16(23)24)21(13-4-5-13)10-15(22)20-9-8-12-2-6-14(7-3-12)25-17(18)19/h2-3,6-7,11,13,17H,4-5,8-10H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid?
2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid has a molecular weight of 356.37 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl-[2-[2-[4-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 122100783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).