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

C28H32NO8P — CID 10816302

IUPAC(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid
SMILESCOc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(OC)OC)cc1OC
InChIInChI=1S/C28H32NO8P/c1-33-24-13-10-18(16-26(24)34-2)11-14-27(38(32,35-3)36-4)29-22(28(30)31)15-19-9-12-21-20-7-5-6-8-23(20)37-25(21)17-19/h5-10,12-13,16-17,22,27,29H,11,14-15H2,1-4H3,(H,30,31)/t22-,27-/m0/s1
InChIKeyLFCUGIGWJVQAFM-CUNXSJBXSA-N
MW541.54 g/mol
LogP5.63
Rot. Bonds13

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

(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid (PubChem CID 10816302) has the molecular formula C28H32NO8P and a molecular weight of 541.54 g/mol. Its IUPAC name is (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid
PubChem CID10816302
Molecular FormulaC28H32NO8P
Molecular Weight541.54 g/mol
Exact Mass541.19
IUPAC Name(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid
SMILESCOc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(OC)OC)cc1OC
InChIInChI=1S/C28H32NO8P/c1-33-24-13-10-18(16-26(24)34-2)11-14-27(38(32,35-3)36-4)29-22(28(30)31)15-19-9-12-21-20-7-5-6-8-23(20)37-25(21)17-19/h5-10,12-13,16-17,22,27,29H,11,14-15H2,1-4H3,(H,30,31)/t22-,27-/m0/s1
InChIKeyLFCUGIGWJVQAFM-CUNXSJBXSA-N
XLogP5.63
TPSA116.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.54
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid
CID 10745655
methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate
CID 10578679
(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
CID 10578167
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
2-[2-(3,4-dimethoxyphenyl)ethylcarbamoylamino]-3-phenylpropanoic acid
CID 4679001
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-benzofuran-3-carboxamide
CID 110703150
2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
CID 10645007
2-dibenzofuran-2-yloxy-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 9245894
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenyl-2-(phenylcarbamoylamino)propanamide
CID 42704104
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-phenylpropanamide
CID 110355750

Frequently Asked Questions

What is the IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid?
The IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid (CID 10816302) is (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid is COc1ccc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(OC)OC)cc1OC.
What is the InChIKey of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid?
The InChIKey is LFCUGIGWJVQAFM-CUNXSJBXSA-N. The full InChI is InChI=1S/C28H32NO8P/c1-33-24-13-10-18(16-26(24)34-2)11-14-27(38(32,35-3)36-4)29-22(28(30)31)15-19-9-12-21-20-7-5-6-8-23(20)37-25(21)17-19/h5-10,12-13,16-17,22,27,29H,11,14-15H2,1-4H3,(H,30,31)/t22-,27-/m0/s1.
What are the key properties of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid?
(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid has a molecular weight of 541.54 g/mol, XLogP of 5.63, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid is sourced from PubChem (CID 10816302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).