methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

C31H29NO7 — CID 135082555

IUPACmethyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2cccc(Oc3ccc(OC)cc3)c2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H29NO7/c1-35-24-15-17-26(18-16-24)39-28-10-6-9-27(20-28)38-25-13-11-22(12-14-25)19-29(30(33)36-2)32-31(34)37-21-23-7-4-3-5-8-23/h3-18,20,29H,19,21H2,1-2H3,(H,32,34)/t29-/m0/s1
InChIKeyHAVGBPMEHGPXEB-LJAQVGFWSA-N
MW527.57 g/mol
LogP6.29
Rot. Bonds11

About methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate

methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 135082555) has the molecular formula C31H29NO7 and a molecular weight of 527.57 g/mol. Its IUPAC name is methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID135082555
Molecular FormulaC31H29NO7
Molecular Weight527.57 g/mol
Exact Mass527.19
IUPAC Namemethyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(Oc2cccc(Oc3ccc(OC)cc3)c2)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C31H29NO7/c1-35-24-15-17-26(18-16-24)39-28-10-6-9-27(20-28)38-25-13-11-22(12-14-25)19-29(30(33)36-2)32-31(34)37-21-23-7-4-3-5-8-23/h3-18,20,29H,19,21H2,1-2H3,(H,32,34)/t29-/m0/s1
InChIKeyHAVGBPMEHGPXEB-LJAQVGFWSA-N
XLogP6.29
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate with MolForge

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Related Compounds

methyl 3-(4-methoxyphenyl)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 141457843
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 118308465
methyl (2S)-3-(4-methoxyphenyl)-2-[[3-methyl-3-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 10026366
(4-methoxyphenyl)methyl N-[(2S)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10412664
methyl (2S)-3-(4-butoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 68523256
tert-butyl (2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10075747
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(4-phenoxyphenoxy)phenyl]propanoate
CID 86618207
methyl (2S)-2-[[(2R)-3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-phenylpropanoate
CID 92643296

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate (CID 135082555) is methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is COC(=O)[C@H](Cc1ccc(Oc2cccc(Oc3ccc(OC)cc3)c2)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is HAVGBPMEHGPXEB-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H29NO7/c1-35-24-15-17-26(18-16-24)39-28-10-6-9-27(20-28)38-25-13-11-22(12-14-25)19-29(30(33)36-2)32-31(34)37-21-23-7-4-3-5-8-23/h3-18,20,29H,19,21H2,1-2H3,(H,32,34)/t29-/m0/s1.
What are the key properties of methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate?
methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 527.57 g/mol, XLogP of 6.29, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[4-[3-(4-methoxyphenoxy)phenoxy]phenyl]-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 135082555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).