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

C19H21F2NO2 — CID 167881605

IUPAC3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
SMILESCC(CN(CCC(=O)O)Cc1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C19H21F2NO2/c1-14(15-6-3-2-4-7-15)12-22(11-10-18(23)24)13-16-8-5-9-17(20)19(16)21/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyLNLMKDWZJHVQDP-UHFFFAOYSA-N
MW333.38 g/mol
LogP4.05
Rot. Bonds8

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

3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid (PubChem CID 167881605) has the molecular formula C19H21F2NO2 and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
PubChem CID167881605
Molecular FormulaC19H21F2NO2
Molecular Weight333.38 g/mol
Exact Mass333.15
IUPAC Name3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
SMILESCC(CN(CCC(=O)O)Cc1cccc(F)c1F)c1ccccc1
InChIInChI=1S/C19H21F2NO2/c1-14(15-6-3-2-4-7-15)12-22(11-10-18(23)24)13-16-8-5-9-17(20)19(16)21/h2-9,14H,10-13H2,1H3,(H,23,24)
InChIKeyLNLMKDWZJHVQDP-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-carboxyethyl-[(2-fluorophenyl)methyl]amino]-2-methylpropanoic acid
CID 82327787
2-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-1-phenylethanol
CID 42836977
2-[3-[3-[[(2R)-2-phenylpropyl]-[(2,4,5-trifluorophenyl)methyl]amino]propoxy]phenyl]acetic acid
CID 59701448
3-[tert-butyl(2-phenylpropyl)amino]propanoic acid
CID 65058523
3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124693217
3-[cyclopropylmethyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 126835331
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[(2-fluorophenyl)methyl-(3-methylbutyl)amino]-2-methylpropanoic acid
CID 82327791
3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124704203
3-[(2-cyanophenyl)methyl-(2-hydroxypropyl)amino]propanoic acid
CID 82327918
3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 119212483
3-[(2-fluorophenyl)sulfonyl-propan-2-ylamino]propanoic acid
CID 60829140

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid?
The IUPAC name of 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid (CID 167881605) is 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid?
The canonical SMILES for 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid is CC(CN(CCC(=O)O)Cc1cccc(F)c1F)c1ccccc1.
What is the InChIKey of 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid?
The InChIKey is LNLMKDWZJHVQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO2/c1-14(15-6-3-2-4-7-15)12-22(11-10-18(23)24)13-16-8-5-9-17(20)19(16)21/h2-9,14H,10-13H2,1H3,(H,23,24).
What are the key properties of 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid?
3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid has a molecular weight of 333.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid is sourced from PubChem (CID 167881605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).