3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

C24H23NO6 — CID 121282452

IUPAC3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C24H23NO6/c26-21-12-11-19(14-22(21)30-15-17-7-3-1-4-8-17)13-20(23(27)28)25-24(29)31-16-18-9-5-2-6-10-18/h1-12,14,20,26H,13,15-16H2,(H,25,29)(H,27,28)
InChIKeyQSIVVAFZZIWSET-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.89
Rot. Bonds9

About 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid

3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 121282452) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID121282452
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC(Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C24H23NO6/c26-21-12-11-19(14-22(21)30-15-17-7-3-1-4-8-17)13-20(23(27)28)25-24(29)31-16-18-9-5-2-6-10-18/h1-12,14,20,26H,13,15-16H2,(H,25,29)(H,27,28)
InChIKeyQSIVVAFZZIWSET-UHFFFAOYSA-N
XLogP3.89
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-3-(4-hydroxy-3-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 18638341
benzyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoate
CID 165116906
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714
benzyl (2S)-2-[[(2S)-3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-[4-(2-phenylethyl)-3-phenylmethoxyphenyl]propanoate
CID 168763780
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
3-naphthalen-2-yl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 3288957
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
(2S)-3-(3-butyl-4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 139790262
(2S)-3-(3-amino-4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 68910907
3-(3-chlorophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309203
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 167714561

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid (CID 121282452) is 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC(Cc1ccc(O)c(OCc2ccccc2)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QSIVVAFZZIWSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c26-21-12-11-19(14-22(21)30-15-17-7-3-1-4-8-17)13-20(23(27)28)25-24(29)31-16-18-9-5-2-6-10-18/h1-12,14,20,26H,13,15-16H2,(H,25,29)(H,27,28).
What are the key properties of 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid?
3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 421.45 g/mol, XLogP of 3.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-phenylmethoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 121282452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).