ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate

C18H28NO7P — CID 72701115

IUPACethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(CC1C[C@H](O)[C@@H](CO)O1)Oc1ccccc1
InChIInChI=1S/C18H28NO7P/c1-4-24-17(22)18(2,3)19-27(23,26-13-8-6-5-7-9-13)12-14-10-15(21)16(11-20)25-14/h5-9,14-16,20-21H,4,10-12H2,1-3H3,(H,19,23)/t14?,15-,16+,27?/m0/s1
InChIKeyCLIDVIHEFQQSKD-GRPLIKRKSA-N
MW401.40 g/mol
LogP1.70
Rot. Bonds9

About ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate

ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate (PubChem CID 72701115) has the molecular formula C18H28NO7P and a molecular weight of 401.40 g/mol. Its IUPAC name is ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate
PubChem CID72701115
Molecular FormulaC18H28NO7P
Molecular Weight401.40 g/mol
Exact Mass401.16
IUPAC Nameethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NP(=O)(CC1C[C@H](O)[C@@H](CO)O1)Oc1ccccc1
InChIInChI=1S/C18H28NO7P/c1-4-24-17(22)18(2,3)19-27(23,26-13-8-6-5-7-9-13)12-14-10-15(21)16(11-20)25-14/h5-9,14-16,20-21H,4,10-12H2,1-3H3,(H,19,23)/t14?,15-,16+,27?/m0/s1
InChIKeyCLIDVIHEFQQSKD-GRPLIKRKSA-N
XLogP1.70
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.40
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate (CID 72701115) is ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate is CCOC(=O)C(C)(C)NP(=O)(CC1C[C@H](O)[C@@H](CO)O1)Oc1ccccc1.
What is the InChIKey of ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
The InChIKey is CLIDVIHEFQQSKD-GRPLIKRKSA-N. The full InChI is InChI=1S/C18H28NO7P/c1-4-24-17(22)18(2,3)19-27(23,26-13-8-6-5-7-9-13)12-14-10-15(21)16(11-20)25-14/h5-9,14-16,20-21H,4,10-12H2,1-3H3,(H,19,23)/t14?,15-,16+,27?/m0/s1.
What are the key properties of ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate?
ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate has a molecular weight of 401.40 g/mol, XLogP of 1.70, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl-phenoxyphosphoryl]amino]-2-methylpropanoate is sourced from PubChem (CID 72701115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).