(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid

C29H34NO9P — CID 10745655

IUPAC(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid
SMILESCOc1cc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(OC)OC)cc(OC)c1OC
InChIInChI=1S/C29H34NO9P/c1-34-25-16-19(17-26(35-2)28(25)36-3)11-13-27(40(33,37-4)38-5)30-22(29(31)32)14-18-10-12-21-20-8-6-7-9-23(20)39-24(21)15-18/h6-10,12,15-17,22,27,30H,11,13-14H2,1-5H3,(H,31,32)/t22-,27-/m0/s1
InChIKeyKIBOXXUWZGRIDQ-CUNXSJBXSA-N
MW571.56 g/mol
LogP5.64
Rot. Bonds14

About (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid

(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid (PubChem CID 10745655) has the molecular formula C29H34NO9P and a molecular weight of 571.56 g/mol. Its IUPAC name is (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid
PubChem CID10745655
Molecular FormulaC29H34NO9P
Molecular Weight571.56 g/mol
Exact Mass571.20
IUPAC Name(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid
SMILESCOc1cc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(OC)OC)cc(OC)c1OC
InChIInChI=1S/C29H34NO9P/c1-34-25-16-19(17-26(35-2)28(25)36-3)11-13-27(40(33,37-4)38-5)30-22(29(31)32)14-18-10-12-21-20-8-6-7-9-23(20)39-24(21)15-18/h6-10,12,15-17,22,27,30H,11,13-14H2,1-5H3,(H,31,32)/t22-,27-/m0/s1
InChIKeyKIBOXXUWZGRIDQ-CUNXSJBXSA-N
XLogP5.64
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.56
LogP ≤ 55.64
H-Bond Donors ≤ 52
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
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
N-[(2R)-1-dibenzofuran-2-ylpropan-2-yl]-3-(3,4,5-trimethoxyphenyl)propanamide
CID 26433371
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
CID 10645007
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
(2R)-2-[2-(4-fluorophenyl)ethylamino]-N-(2-methoxydibenzofuran-3-yl)propanamide
CID 2402948
2-phenyl-4-(3,4,5-trimethoxyphenyl)butanamide
CID 175712395
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
(2S)-2-amino-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide;hydrochloride
CID 119272311

Frequently Asked Questions

What is the IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid?
The IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid (CID 10745655) is (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid is COc1cc(CC[C@@H](N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(OC)OC)cc(OC)c1OC.
What is the InChIKey of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid?
The InChIKey is KIBOXXUWZGRIDQ-CUNXSJBXSA-N. The full InChI is InChI=1S/C29H34NO9P/c1-34-25-16-19(17-26(35-2)28(25)36-3)11-13-27(40(33,37-4)38-5)30-22(29(31)32)14-18-10-12-21-20-8-6-7-9-23(20)39-24(21)15-18/h6-10,12,15-17,22,27,30H,11,13-14H2,1-5H3,(H,31,32)/t22-,27-/m0/s1.
What are the key properties of (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid?
(2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid has a molecular weight of 571.56 g/mol, XLogP of 5.64, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-dibenzofuran-3-yl-2-[[(1S)-1-dimethoxyphosphoryl-3-(3,4,5-trimethoxyphenyl)propyl]amino]propanoic acid is sourced from PubChem (CID 10745655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).