methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

C19H27N4O8P — CID 135258835

IUPACmethyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCC(CCn1cnc(C(N)=O)c1O)OC)Oc1ccccc1
InChIInChI=1S/C19H27N4O8P/c1-13(19(26)29-3)22-32(27,31-14-7-5-4-6-8-14)30-11-15(28-2)9-10-23-12-21-16(17(20)24)18(23)25/h4-8,12-13,15,25H,9-11H2,1-3H3,(H2,20,24)(H,22,27)
InChIKeyICMGMHONFPBAPS-UHFFFAOYSA-N
MW470.42 g/mol
LogP1.45
Rot. Bonds13

About methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate

methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (PubChem CID 135258835) has the molecular formula C19H27N4O8P and a molecular weight of 470.42 g/mol. Its IUPAC name is methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
PubChem CID135258835
Molecular FormulaC19H27N4O8P
Molecular Weight470.42 g/mol
Exact Mass470.16
IUPAC Namemethyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate
SMILESCOC(=O)C(C)NP(=O)(OCC(CCn1cnc(C(N)=O)c1O)OC)Oc1ccccc1
InChIInChI=1S/C19H27N4O8P/c1-13(19(26)29-3)22-32(27,31-14-7-5-4-6-8-14)30-11-15(28-2)9-10-23-12-21-16(17(20)24)18(23)25/h4-8,12-13,15,25H,9-11H2,1-3H3,(H2,20,24)(H,22,27)
InChIKeyICMGMHONFPBAPS-UHFFFAOYSA-N
XLogP1.45
TPSA164.23 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2S)-2-methoxyhex-4-ynoxy]-phenoxyphosphoryl]amino]propanoate
CID 144582269
propan-2-yl 2-[[2-methylpropoxy(phenoxy)phosphoryl]amino]propanoate
CID 164823812
propan-2-yl 2-[[[4-(2,4-dioxopyrimidin-1-yl)-2-methylsulfanylbutoxy]-phenoxyphosphoryl]amino]propanoate
CID 139380343
3-[[ethoxy(phenoxy)phosphoryl]amino]butan-2-one
CID 123983388
(Z)-3-[formyl-[3-methoxy-4-[(1-oxopropan-2-ylamino)-phenoxyphosphoryl]oxybutyl]amino]-N,2-dimethylprop-2-enamide;2-methoxypropane
CID 144729029
methyl (2S)-2-[[[(2R,3R)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropoxy]-3-hydroxybutoxy]-phenoxyphosphoryl]amino]propanoate
CID 136628458
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
methyl (2S)-2-[[[(2R)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 129148836
methyl (2S)-2-[[[(2E)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 101037277
methyl 2-[[[(1R,2Z)-2-[(2,6-diaminopurin-9-yl)methylidene]cyclopropyl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 3002847
propan-2-yl (2S)-2-[[methoxy(phenoxy)phosphoryl]amino]propanoate
CID 90055745

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate (CID 135258835) is methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is COC(=O)C(C)NP(=O)(OCC(CCn1cnc(C(N)=O)c1O)OC)Oc1ccccc1.
What is the InChIKey of methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ICMGMHONFPBAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N4O8P/c1-13(19(26)29-3)22-32(27,31-14-7-5-4-6-8-14)30-11-15(28-2)9-10-23-12-21-16(17(20)24)18(23)25/h4-8,12-13,15,25H,9-11H2,1-3H3,(H2,20,24)(H,22,27).
What are the key properties of methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate?
methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate has a molecular weight of 470.42 g/mol, XLogP of 1.45, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-(4-carbamoyl-5-hydroxyimidazol-1-yl)-2-methoxybutoxy]-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 135258835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).