[ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate

C21H35N2O8P — CID 129270268

IUPAC[ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCN(CCNC(=O)OCc1ccccc1)CP(=O)(OCC)OCOC(=O)OC(C)C
InChIInChI=1S/C21H35N2O8P/c1-5-13-23(14-12-22-20(24)27-15-19-10-8-7-9-11-19)16-32(26,29-6-2)30-17-28-21(25)31-18(3)4/h7-11,18H,5-6,12-17H2,1-4H3,(H,22,24)
InChIKeyHAERNOYYUAFGCE-UHFFFAOYSA-N
MW474.49 g/mol
LogP4.35
Rot. Bonds15

About [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate

[ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 129270268) has the molecular formula C21H35N2O8P and a molecular weight of 474.49 g/mol. Its IUPAC name is [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID129270268
Molecular FormulaC21H35N2O8P
Molecular Weight474.49 g/mol
Exact Mass474.21
IUPAC Name[ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCCCN(CCNC(=O)OCc1ccccc1)CP(=O)(OCC)OCOC(=O)OC(C)C
InChIInChI=1S/C21H35N2O8P/c1-5-13-23(14-12-22-20(24)27-15-19-10-8-7-9-11-19)16-32(26,29-6-2)30-17-28-21(25)31-18(3)4/h7-11,18H,5-6,12-17H2,1-4H3,(H,22,24)
InChIKeyHAERNOYYUAFGCE-UHFFFAOYSA-N
XLogP4.35
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[ethoxy(ethyl)phosphoryl]oxymethyl propan-2-yl carbonate
CID 129169212
benzyl N-[2-(diethoxyphosphorylmethylamino)-2-oxoethyl]carbamate
CID 15458754
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
benzyl N-[2-[bis(2-hydroxyethyl)amino]ethyl]carbamate
CID 23510764
cyclodecapentaenylmethyl N-[2-[bis(2-aminoethyl)amino]ethyl]carbamate
CID 163963342
ethoxy-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 89155670
methyl 4-[ethyl-[2-(phenylmethoxycarbonylamino)ethyl]amino]-4-oxobutanoate
CID 143198719
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
diethyl 2-[2-(phenylmethoxycarbonylamino)ethyl]propanedioate
CID 10903835
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[2-[(2-butoxy-3-trityloxypropyl)-propylamino]ethyl]carbamate
CID 126669290
benzyl N-[3-[butyl(hydroxy)amino]-3-oxopropyl]carbamate
CID 87061313

Frequently Asked Questions

What is the IUPAC name of [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate (CID 129270268) is [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate is CCCN(CCNC(=O)OCc1ccccc1)CP(=O)(OCC)OCOC(=O)OC(C)C.
What is the InChIKey of [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is HAERNOYYUAFGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O8P/c1-5-13-23(14-12-22-20(24)27-15-19-10-8-7-9-11-19)16-32(26,29-6-2)30-17-28-21(25)31-18(3)4/h7-11,18H,5-6,12-17H2,1-4H3,(H,22,24).
What are the key properties of [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate?
[ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 474.49 g/mol, XLogP of 4.35, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [ethoxy-[[2-(phenylmethoxycarbonylamino)ethyl-propylamino]methyl]phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 129270268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).