3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C17H16FNO5 — CID 107701737

IUPAC3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(F)ccc1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16FNO5/c18-13-6-7-15(20)12(8-13)9-14(16(21)22)19-17(23)24-10-11-4-2-1-3-5-11/h1-8,14,20H,9-10H2,(H,19,23)(H,21,22)
InChIKeyDQNBNOLORYRAPG-UHFFFAOYSA-N
MW333.32 g/mol
LogP2.45
Rot. Bonds6

About 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 107701737) has the molecular formula C17H16FNO5 and a molecular weight of 333.32 g/mol. Its IUPAC name is 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID107701737
Molecular FormulaC17H16FNO5
Molecular Weight333.32 g/mol
Exact Mass333.10
IUPAC Name3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1cc(F)ccc1O)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H16FNO5/c18-13-6-7-15(20)12(8-13)9-14(16(21)22)19-17(23)24-10-11-4-2-1-3-5-11/h1-8,14,20H,9-10H2,(H,19,23)(H,21,22)
InChIKeyDQNBNOLORYRAPG-UHFFFAOYSA-N
XLogP2.45
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(2,4-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 71304179
3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309421
(2S)-3-(6-fluoro-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 94021235
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
3-(2-hydroxy-5-methylphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 174236922
methyl 3-(2,5-difluorophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 66639100
3-(2-methylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309216
2-[[3-(4-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoic acid
CID 13488140
(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 121282452

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 107701737) is 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1cc(F)ccc1O)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is DQNBNOLORYRAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO5/c18-13-6-7-15(20)12(8-13)9-14(16(21)22)19-17(23)24-10-11-4-2-1-3-5-11/h1-8,14,20H,9-10H2,(H,19,23)(H,21,22).
What are the key properties of 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 333.32 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 107701737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).