2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid

C21H21F2NO5 — CID 113235809

IUPAC2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)(c1ccccc1OC(F)F)N(C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C21H21F2NO5/c1-21(18(25)26,16-9-5-6-10-17(16)29-19(22)23)24(15-11-12-15)20(27)28-13-14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3,(H,25,26)
InChIKeySNOLNHBAVNFDGK-UHFFFAOYSA-N
MW405.40 g/mol
LogP4.39
Rot. Bonds8

About 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid

2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 113235809) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid
PubChem CID113235809
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid
SMILESCC(C(=O)O)(c1ccccc1OC(F)F)N(C(=O)OCc1ccccc1)C1CC1
InChIInChI=1S/C21H21F2NO5/c1-21(18(25)26,16-9-5-6-10-17(16)29-19(22)23)24(15-11-12-15)20(27)28-13-14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3,(H,25,26)
InChIKeySNOLNHBAVNFDGK-UHFFFAOYSA-N
XLogP4.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(difluoromethoxy)phenyl]-2-(dimethylamino)propanoic acid
CID 43803066
3-cyclopropyl-2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-methylpropanoic acid
CID 104866496
2-[phenylmethoxycarbonyl(propyl)amino]-2-[3-(trifluoromethyl)phenyl]propanoic acid
CID 113235778
benzyl 2-(difluoromethoxy)benzoate
CID 55327292
benzyl N-[1-(2-aminopropanoyl)pyrrolidin-3-yl]-N-propan-2-ylcarbamate
CID 77144068
2-[methyl(phenylmethoxycarbonyl)amino]-2-phenylpropanoic acid
CID 67917348
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-[(1R,3R,4S)-3,4-dihydroxycyclohexyl]-N-methylcarbamate
CID 67475983
benzyl N-tert-butyl-N-(4-iodobutyl)carbamate
CID 91363624
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl N-(4-aminocyclohexyl)-N-methylcarbamate
CID 91599052
2-[2-(difluoromethoxy)phenyl]-2-pyrrolidin-1-ylpropanoic acid
CID 43803407

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid (CID 113235809) is 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid is CC(C(=O)O)(c1ccccc1OC(F)F)N(C(=O)OCc1ccccc1)C1CC1.
What is the InChIKey of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is SNOLNHBAVNFDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-21(18(25)26,16-9-5-6-10-17(16)29-19(22)23)24(15-11-12-15)20(27)28-13-14-7-3-2-4-8-14/h2-10,15,19H,11-13H2,1H3,(H,25,26).
What are the key properties of 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid?
2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 405.40 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopropyl(phenylmethoxycarbonyl)amino]-2-[2-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 113235809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).