2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid

C18H19N2O7P — CID 10645007

IUPAC2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIInChI=1S/C18H19N2O7P/c21-17(22)9-19-18(23)14(20-10-28(24,25)26)7-11-5-6-13-12-3-1-2-4-15(12)27-16(13)8-11/h1-6,8,14,20H,7,9-10H2,(H,19,23)(H,21,22)(H2,24,25,26)/t14-/m0/s1
InChIKeyJHWQHWQWPOUPOL-AWEZNQCLSA-N
MW406.33 g/mol
LogP1.42
Rot. Bonds8

About 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid

2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid (PubChem CID 10645007) has the molecular formula C18H19N2O7P and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
PubChem CID10645007
Molecular FormulaC18H19N2O7P
Molecular Weight406.33 g/mol
Exact Mass406.09
IUPAC Name2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIInChI=1S/C18H19N2O7P/c21-17(22)9-19-18(23)14(20-10-28(24,25)26)7-11-5-6-13-12-3-1-2-4-15(12)27-16(13)8-11/h1-6,8,14,20H,7,9-10H2,(H,19,23)(H,21,22)(H2,24,25,26)/t14-/m0/s1
InChIKeyJHWQHWQWPOUPOL-AWEZNQCLSA-N
XLogP1.42
TPSA149.10 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 51.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(dibenzofuran-3-carbonylamino)acetic acid
CID 169199306
3-dibenzofuran-3-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 70243594
(2S)-3-dibenzofuran-3-yl-2-[[(1S)-3-(3,4-dimethoxyphenyl)-1-dimethoxyphosphorylpropyl]amino]propanoic acid
CID 10816302
(2S)-3-dibenzofuran-3-yl-2-[[(1R)-1-dimethoxyphosphoryl-3-naphthalen-1-ylpropyl]amino]propanoic acid
CID 10578167
(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-[[1-[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]cyclopentanecarbonyl]amino]propanoic acid
CID 10278439
2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]acetic acid
CID 11265903
2-[[(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]acetic acid
CID 6992441
2-[[2-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
CID 70669722
2-[[(2S)-2-(furan-2-carbonylamino)-3-phenylpropanoyl]amino]acetic acid
CID 124704803
[(1S)-1-[[(1S)-2-dibenzofuran-3-yl-1-(2H-tetrazol-5-yl)ethyl]amino]-3-naphthalen-1-ylpropyl]phosphonic acid
CID 10627296

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid (CID 10645007) is 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid is O=C(O)CNC(=O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O.
What is the InChIKey of 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid?
The InChIKey is JHWQHWQWPOUPOL-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N2O7P/c21-17(22)9-19-18(23)14(20-10-28(24,25)26)7-11-5-6-13-12-3-1-2-4-15(12)27-16(13)8-11/h1-6,8,14,20H,7,9-10H2,(H,19,23)(H,21,22)(H2,24,25,26)/t14-/m0/s1.
What are the key properties of 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid?
2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid has a molecular weight of 406.33 g/mol, XLogP of 1.42, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-3-dibenzofuran-3-yl-2-(phosphonomethylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 10645007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).