methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate

C29H34NO8P — CID 10578679

IUPACmethyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@H](CCc1ccc(OC)c(OC)c1)P(=O)(OC)OC
InChIInChI=1S/C29H34NO8P/c1-33-25-14-11-19(17-27(25)34-2)12-15-28(39(32,36-4)37-5)30-23(29(31)35-3)16-20-10-13-22-21-8-6-7-9-24(21)38-26(22)18-20/h6-11,13-14,17-18,23,28,30H,12,15-16H2,1-5H3/t23-,28-/m0/s1
InChIKeyQWXXJTULCRQIAK-FIPFOOKPSA-N
MW555.56 g/mol
LogP5.72
Rot. Bonds13

About methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate

methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate (PubChem CID 10578679) has the molecular formula C29H34NO8P and a molecular weight of 555.56 g/mol. Its IUPAC name is methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate
PubChem CID10578679
Molecular FormulaC29H34NO8P
Molecular Weight555.56 g/mol
Exact Mass555.20
IUPAC Namemethyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate
SMILESCOC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@H](CCc1ccc(OC)c(OC)c1)P(=O)(OC)OC
InChIInChI=1S/C29H34NO8P/c1-33-25-14-11-19(17-27(25)34-2)12-15-28(39(32,36-4)37-5)30-23(29(31)35-3)16-20-10-13-22-21-8-6-7-9-24(21)38-26(22)18-20/h6-11,13-14,17-18,23,28,30H,12,15-16H2,1-5H3/t23-,28-/m0/s1
InChIKeyQWXXJTULCRQIAK-FIPFOOKPSA-N
XLogP5.72
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.56
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid
CID 10816302
(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid
CID 10745655
(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
CID 10578167
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
methyl 4-(3,4-dimethoxyphenyl)-2-nitrosobutanoate
CID 54372305
2-dibenzofuran-2-yloxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9245894
1-(4-dibenzofuran-3-ylbutan-2-yl)-1-hydroxyurea
CID 21293770
[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
CID 10627296
2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
CID 10645007
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
benzyl N-[(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11733270
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate (CID 10578679) is methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate is COC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)N[C@H](CCc1ccc(OC)c(OC)c1)P(=O)(OC)OC.
What is the InChIKey of methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate?
The InChIKey is QWXXJTULCRQIAK-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H34NO8P/c1-33-25-14-11-19(17-27(25)34-2)12-15-28(39(32,36-4)37-5)30-23(29(31)35-3)16-20-10-13-22-21-8-6-7-9-24(21)38-26(22)18-20/h6-11,13-14,17-18,23,28,30H,12,15-16H2,1-5H3/t23-,28-/m0/s1.
What are the key properties of methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate?
methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate has a molecular weight of 555.56 g/mol, XLogP of 5.72, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate is sourced from PubChem (CID 10578679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).