(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid

C30H30NO6P — CID 10578167

IUPAC(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
SMILESCOP(=O)(OC)[C@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O
InChIInChI=1S/C30H30NO6P/c1-35-38(34,36-2)29(17-15-22-10-7-9-21-8-3-4-11-23(21)22)31-26(30(32)33)18-20-14-16-25-24-12-5-6-13-27(24)37-28(25)19-20/h3-14,16,19,26,29,31H,15,17-18H2,1-2H3,(H,32,33)/t26-,29+/m0/s1
InChIKeyXIIIEFCKSGJMNE-LITSAYRRSA-N
MW531.55 g/mol
LogP6.77
Rot. Bonds11

About (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid

(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid (PubChem CID 10578167) has the molecular formula C30H30NO6P and a molecular weight of 531.55 g/mol. Its IUPAC name is (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
PubChem CID10578167
Molecular FormulaC30H30NO6P
Molecular Weight531.55 g/mol
Exact Mass531.18
IUPAC Name(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
SMILESCOP(=O)(OC)[C@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O
InChIInChI=1S/C30H30NO6P/c1-35-38(34,36-2)29(17-15-22-10-7-9-21-8-3-4-11-23(21)22)31-26(30(32)33)18-20-14-16-25-24-12-5-6-13-27(24)37-28(25)19-20/h3-14,16,19,26,29,31H,15,17-18H2,1-2H3,(H,32,33)/t26-,29+/m0/s1
InChIKeyXIIIEFCKSGJMNE-LITSAYRRSA-N
XLogP6.77
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.55
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
methyl (2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoate
CID 10578679
[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
CID 10627296
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
1-(4-dibenzofuran-3-ylbutan-2-yl)-1-hydroxyurea
CID 21293770
(2S)-3-dibenzofuran-3-yl-2-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
benzyl 3-[(1-dimethoxyphosphoryl-3-phenylpropyl)amino]-4-[[3-(1H-indol-3-yl)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-oxobutanoate
CID 87736154
3-(2-pyren-2-ylethyl)dibenzofuran
CID 167053291
(2R)-2-(methylamino)-1-naphthalen-1-ylpentan-3-one
CID 142921923
(2S)-2-amino-3-naphthalen-1-ylpropanoic acid;(2R)-2-amino-3-naphthalen-1-ylpropanoic acid;(2S)-2-hydrazinyl-3-phenylpropanoic acid;(2S)-3-phenyl-2-(propan-2-ylamino)propanoic acid
CID 174923553

Frequently Asked Questions

What is the IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid?
The IUPAC name of (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid (CID 10578167) is (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid is COP(=O)(OC)[C@H](CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O.
What is the InChIKey of (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid?
The InChIKey is XIIIEFCKSGJMNE-LITSAYRRSA-N. The full InChI is InChI=1S/C30H30NO6P/c1-35-38(34,36-2)29(17-15-22-10-7-9-21-8-3-4-11-23(21)22)31-26(30(32)33)18-20-14-16-25-24-12-5-6-13-27(24)37-28(25)19-20/h3-14,16,19,26,29,31H,15,17-18H2,1-2H3,(H,32,33)/t26-,29+/m0/s1.
What are the key properties of (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid?
(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid has a molecular weight of 531.55 g/mol, XLogP of 6.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid is sourced from PubChem (CID 10578167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).