methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

C21H28N3O8P — CID 145307280

IUPACmethyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(OCC1OC(N2C=CCC(C(N)=O)=C2)C(O)C1O)Oc1ccccc1
InChIInChI=1S/C21H28N3O8P/c1-13(21(28)29-2)23-33(32-15-8-4-3-5-9-15)30-12-16-17(25)18(26)20(31-16)24-10-6-7-14(11-24)19(22)27/h3-6,8-11,13,16-18,20,23,25-26H,7,12H2,1-2H3,(H2,22,27)
InChIKeyXELYBXRTHSJXGP-UHFFFAOYSA-N
MW481.44 g/mol
LogP0.50
Rot. Bonds10

About methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate

methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 145307280) has the molecular formula C21H28N3O8P and a molecular weight of 481.44 g/mol. Its IUPAC name is methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID145307280
Molecular FormulaC21H28N3O8P
Molecular Weight481.44 g/mol
Exact Mass481.16
IUPAC Namemethyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
SMILESCOC(=O)C(C)NP(OCC1OC(N2C=CCC(C(N)=O)=C2)C(O)C1O)Oc1ccccc1
InChIInChI=1S/C21H28N3O8P/c1-13(21(28)29-2)23-33(32-15-8-4-3-5-9-15)30-12-16-17(25)18(26)20(31-16)24-10-6-7-14(11-24)19(22)27/h3-6,8-11,13,16-18,20,23,25-26H,7,12H2,1-2H3,(H2,22,27)
InChIKeyXELYBXRTHSJXGP-UHFFFAOYSA-N
XLogP0.50
TPSA152.81 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.44
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-methyl (2S)-2-hydroxybutanedioate
CID 154954487
4-O-[[(3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 1-O-methyl butanedioate
CID 147337443
(3S)-4-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid
CID 154954348
1-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4H-pyridine-3-carboxamide
CID 135239428
[(2R,3R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 167695811
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-(propan-2-ylamino)phosphoryl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 170106535
propan-2-yl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methoxy-phenoxyphosphanyl]amino]acetate
CID 142505333
methyl (2S)-2-[[[(2S,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-bis(ethenyl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158349177
[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 162479619
[(3S,4R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl tetradecanoate
CID 130198095
1-cyclohexylethyl (2S)-2-[[[(2R,3S,4R,5S)-3-hydroxy-4,5-dimethyloxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 169242668
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(4-oxo-4-pentan-3-yloxybutanoyl)oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid
CID 158730573

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate (CID 145307280) is methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is COC(=O)C(C)NP(OCC1OC(N2C=CCC(C(N)=O)=C2)C(O)C1O)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is XELYBXRTHSJXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N3O8P/c1-13(21(28)29-2)23-33(32-15-8-4-3-5-9-15)30-12-16-17(25)18(26)20(31-16)24-10-6-7-14(11-24)19(22)27/h3-6,8-11,13,16-18,20,23,25-26H,7,12H2,1-2H3,(H2,22,27).
What are the key properties of methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate?
methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 481.44 g/mol, XLogP of 0.50, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 145307280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).