2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid

C24H22FNO5 — CID 174403193

IUPAC2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc(O)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H22FNO5/c25-21-14-20(27)12-11-19(21)15-26(24(30)31-16-18-9-5-2-6-10-18)22(23(28)29)13-17-7-3-1-4-8-17/h1-12,14,22,27H,13,15-16H2,(H,28,29)
InChIKeyRSLJFRBDYIOWEI-UHFFFAOYSA-N
MW423.44 g/mol
LogP4.37
Rot. Bonds8

About 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid

2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 174403193) has the molecular formula C24H22FNO5 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID174403193
Molecular FormulaC24H22FNO5
Molecular Weight423.44 g/mol
Exact Mass423.15
IUPAC Name2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N(Cc1ccc(O)cc1F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H22FNO5/c25-21-14-20(27)12-11-19(21)15-26(24(30)31-16-18-9-5-2-6-10-18)22(23(28)29)13-17-7-3-1-4-8-17/h1-12,14,22,27H,13,15-16H2,(H,28,29)
InChIKeyRSLJFRBDYIOWEI-UHFFFAOYSA-N
XLogP4.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(ethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 10711290
3-(4-fluorophenyl)-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 22065911
(2S)-2-[pent-4-enyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 164754362
benzyl N-[(2R)-1,5-diamino-1-oxopentan-2-yl]-N-[(4-hydroxyphenyl)methyl]carbamate
CID 67793119
2-[benzyl(phenylmethoxycarbonyl)amino]pentanedioic acid
CID 14887414
lithium;hydride;(2S)-2-[methyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 174145351
3-[4-(difluoromethyl)phenyl]-2-[methyl(phenylmethoxycarbonyl)amino]propanoic acid
CID 156691133
2-[[[(1S)-4-amino-1-carboxy-4-oxobutyl]-phenylmethoxycarbonylamino]methyl]benzoic acid
CID 70041413
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
bicyclo[2.2.0]hexa-1,3,5-triene;2-[ethynyl(phenylmethoxycarbonyl)amino]-3-phenylpropanoic acid
CID 22062837
(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid (CID 174403193) is 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)N(Cc1ccc(O)cc1F)C(=O)OCc1ccccc1.
What is the InChIKey of 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is RSLJFRBDYIOWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO5/c25-21-14-20(27)12-11-19(21)15-26(24(30)31-16-18-9-5-2-6-10-18)22(23(28)29)13-17-7-3-1-4-8-17/h1-12,14,22,27H,13,15-16H2,(H,28,29).
What are the key properties of 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid?
2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 423.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-4-hydroxyphenyl)methyl-phenylmethoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 174403193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).