3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid

C19H18ClF2NO4 — CID 124693217

IUPAC3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESC[C@@H](Oc1ccccc1Cl)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F
InChIInChI=1S/C19H18ClF2NO4/c1-12(27-16-8-3-2-6-14(16)20)19(26)23(10-9-17(24)25)11-13-5-4-7-15(21)18(13)22/h2-8,12H,9-11H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyAFXDTVFCNKYTRQ-GFCCVEGCSA-N
MW397.81 g/mol
LogP3.89
Rot. Bonds8

About 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid

3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid (PubChem CID 124693217) has the molecular formula C19H18ClF2NO4 and a molecular weight of 397.81 g/mol. Its IUPAC name is 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
PubChem CID124693217
Molecular FormulaC19H18ClF2NO4
Molecular Weight397.81 g/mol
Exact Mass397.09
IUPAC Name3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESC[C@@H](Oc1ccccc1Cl)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F
InChIInChI=1S/C19H18ClF2NO4/c1-12(27-16-8-3-2-6-14(16)20)19(26)23(10-9-17(24)25)11-13-5-4-7-15(21)18(13)22/h2-8,12H,9-11H2,1H3,(H,24,25)/t12-/m1/s1
InChIKeyAFXDTVFCNKYTRQ-GFCCVEGCSA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.81
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid with MolForge

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Related Compounds

3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 119212483
3-[2-(2-chlorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989868
4-[2-(2-chlorophenoxy)propanoyl-methylamino]butanoic acid
CID 43359977
3-[2-(2-fluorophenoxy)propanoyl-methylamino]propanoic acid
CID 60989857
2-(2-chlorophenoxy)-N-ethyl-N-(2-methylprop-2-enyl)propanamide
CID 134037927
3-[ethyl-[2-[2-(trifluoromethyl)phenoxy]propanoyl]amino]propanoic acid
CID 119191521
2-[2-(2-chlorophenoxy)propanoyl-(cyclopropylmethyl)amino]acetic acid
CID 43655313
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[(2,3-difluorophenyl)methyl-(2-phenylpropyl)amino]propanoic acid
CID 167881605
3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
CID 119212482
(2S)-2-(2-chlorophenoxy)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 92676441
3-[(3,4-difluorophenyl)methyl-[2-(3-fluorophenoxy)propanoyl]amino]propanoic acid
CID 119208139

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid (CID 124693217) is 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid is C[C@@H](Oc1ccccc1Cl)C(=O)N(CCC(=O)O)Cc1cccc(F)c1F.
What is the InChIKey of 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The InChIKey is AFXDTVFCNKYTRQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H18ClF2NO4/c1-12(27-16-8-3-2-6-14(16)20)19(26)23(10-9-17(24)25)11-13-5-4-7-15(21)18(13)22/h2-8,12H,9-11H2,1H3,(H,24,25)/t12-/m1/s1.
What are the key properties of 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid has a molecular weight of 397.81 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 124693217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).