3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid

C21H21F2NO4 — CID 119212472

IUPAC3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESCOc1cccc(C2CC2C(=O)N(CCC(=O)O)Cc2cccc(F)c2F)c1
InChIInChI=1S/C21H21F2NO4/c1-28-15-6-2-4-13(10-15)16-11-17(16)21(27)24(9-8-19(25)26)12-14-5-3-7-18(22)20(14)23/h2-7,10,16-17H,8-9,11-12H2,1H3,(H,25,26)
InChIKeyDAGHITQGASCTTN-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.58
Rot. Bonds8

About 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid

3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid (PubChem CID 119212472) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
PubChem CID119212472
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Name3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid
SMILESCOc1cccc(C2CC2C(=O)N(CCC(=O)O)Cc2cccc(F)c2F)c1
InChIInChI=1S/C21H21F2NO4/c1-28-15-6-2-4-13(10-15)16-11-17(16)21(27)24(9-8-19(25)26)12-14-5-3-7-18(22)20(14)23/h2-7,10,16-17H,8-9,11-12H2,1H3,(H,25,26)
InChIKeyDAGHITQGASCTTN-UHFFFAOYSA-N
XLogP3.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-(2-methylpropyl)amino]acetic acid
CID 119193022
3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124704203
3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
CID 119212482
N-methoxy-2-(3-methoxyphenyl)-N-methylcyclopropane-1-carboxamide
CID 22347517
3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704329
2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]-methylamino]propanoic acid
CID 119209130
1-[(1S,2S)-2-(3-methoxyphenyl)cyclopropyl]ethanone
CID 28912388
methyl 3-[ethyl-(2-phenylcyclopropanecarbonyl)amino]propanoate
CID 78971411
3-[(2,3-difluorophenyl)methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119212465
2-[2-[[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]ethylsulfanyl]acetic acid
CID 119241986
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274
3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 119212483

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid (CID 119212472) is 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid is COc1cccc(C2CC2C(=O)N(CCC(=O)O)Cc2cccc(F)c2F)c1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid?
The InChIKey is DAGHITQGASCTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-28-15-6-2-4-13(10-15)16-11-17(16)21(27)24(9-8-19(25)26)12-14-5-3-7-18(22)20(14)23/h2-7,10,16-17H,8-9,11-12H2,1H3,(H,25,26).
What are the key properties of 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid?
3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid has a molecular weight of 389.40 g/mol, XLogP of 3.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl-[2-(3-methoxyphenyl)cyclopropanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 119212472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).