butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

C20H32N3O7P — CID 123588234

IUPACbutyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCCCCOC(=O)CNP(=O)(OCC1CCC(N=CCC(N)O)O1)Oc1ccccc1
InChIInChI=1S/C20H32N3O7P/c1-2-3-13-27-20(25)14-23-31(26,30-16-7-5-4-6-8-16)28-15-17-9-10-19(29-17)22-12-11-18(21)24/h4-8,12,17-19,24H,2-3,9-11,13-15,21H2,1H3,(H,23,26)
InChIKeyIVBCIDNPICOJBG-UHFFFAOYSA-N
MW457.46 g/mol
LogP2.37
Rot. Bonds14

About butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate

butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (PubChem CID 123588234) has the molecular formula C20H32N3O7P and a molecular weight of 457.46 g/mol. Its IUPAC name is butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Namebutyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
PubChem CID123588234
Molecular FormulaC20H32N3O7P
Molecular Weight457.46 g/mol
Exact Mass457.20
IUPAC Namebutyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
SMILESCCCCOC(=O)CNP(=O)(OCC1CCC(N=CCC(N)O)O1)Oc1ccccc1
InChIInChI=1S/C20H32N3O7P/c1-2-3-13-27-20(25)14-23-31(26,30-16-7-5-4-6-8-16)28-15-17-9-10-19(29-17)22-12-11-18(21)24/h4-8,12,17-19,24H,2-3,9-11,13-15,21H2,1H3,(H,23,26)
InChIKeyIVBCIDNPICOJBG-UHFFFAOYSA-N
XLogP2.37
TPSA141.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate with MolForge

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Related Compounds

propyl 2-[[1,3-dioxolan-2-ylmethoxy(phenoxy)phosphoryl]amino]acetate
CID 138502301
ethyl 2-(diphenoxyphosphorylamino)acetate
CID 23242085
2-methylpropyl 2-[[[5-(3,5-dioxo-1,2,4-triazin-2-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate
CID 164541193
methyl 2-[[(5-aminooxolan-2-yl)methoxy-phenoxyphosphoryl]amino]propanoate
CID 129125500
propyl 2-[[1-fluoroethyl(phenoxy)phosphoryl]amino]acetate
CID 169218939
ethyl 2-[[amino(phenoxy)phosphoryl]amino]acetate
CID 156841904
ethyl 2-[[3-(methylamino)propyl-phenoxyphosphoryl]amino]acetate
CID 71216005
cyclopentyl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 126605489
butyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86685817
ethyl 2-[[[(2R,3S,4R,5R,6S)-5-acetamido-3,4,6-trihydroxyoxan-2-yl]methoxy-(4-methoxyphenoxy)phosphoryl]amino]acetate
CID 25108409
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The IUPAC name of butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate (CID 123588234) is butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is CCCCOC(=O)CNP(=O)(OCC1CCC(N=CCC(N)O)O1)Oc1ccccc1.
What is the InChIKey of butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
The InChIKey is IVBCIDNPICOJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N3O7P/c1-2-3-13-27-20(25)14-23-31(26,30-16-7-5-4-6-8-16)28-15-17-9-10-19(29-17)22-12-11-18(21)24/h4-8,12,17-19,24H,2-3,9-11,13-15,21H2,1H3,(H,23,26).
What are the key properties of butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate?
butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate has a molecular weight of 457.46 g/mol, XLogP of 2.37, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[[5-[(3-amino-3-hydroxypropylidene)amino]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 123588234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).