tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate

C21H35N2O7P — CID 126730975

IUPACtert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
SMILESCCOP(C)(=O)Oc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C21H35N2O7P/c1-6-28-31(5,27)30-18-12-11-17(14-16(18)15-24)23-19(25)10-8-7-9-13-22-20(26)29-21(2,3)4/h11-12,14,24H,6-10,13,15H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyPIGRBCLYUWGVBF-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.44
Rot. Bonds12

About tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate

tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate (PubChem CID 126730975) has the molecular formula C21H35N2O7P and a molecular weight of 458.49 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
PubChem CID126730975
Molecular FormulaC21H35N2O7P
Molecular Weight458.49 g/mol
Exact Mass458.22
IUPAC Nametert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate
SMILESCCOP(C)(=O)Oc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1CO
InChIInChI=1S/C21H35N2O7P/c1-6-28-31(5,27)30-18-12-11-17(14-16(18)15-24)23-19(25)10-8-7-9-13-22-20(26)29-21(2,3)4/h11-12,14,24H,6-10,13,15H2,1-5H3,(H,22,26)(H,23,25)
InChIKeyPIGRBCLYUWGVBF-UHFFFAOYSA-N
XLogP4.44
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[4-diethoxyphosphoryloxy-3-(hydroxymethyl)phenyl]ethyl]carbamate
CID 118335151
tert-butyl N-[4-(3,4-dimethylanilino)-4-oxobutyl]carbamate
CID 9138446
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-hydroxypentanamide
CID 79191202
6-amino-N-[4-ethoxy-3-(hydroxymethyl)phenyl]hexanamide
CID 60980339
tert-butyl N-[4-[3-(dimethylsulfamoyl)-4-ethoxyanilino]-4-oxobutyl]carbamate
CID 9470236
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
CID 9138271
tert-butyl N-[[4-(hexanoylamino)phenyl]methyl]carbamate
CID 46915206
tert-butyl N-[4-(4-methyl-3-sulfamoylanilino)-4-oxobutyl]carbamate
CID 55408911
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[6-oxo-6-[[6-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)-3-pyridinyl]amino]hexyl]carbamate
CID 70983473
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]benzoate
CID 9138835
tert-butyl N-[3-(hydroxymethyl)-4-methylphenyl]carbamate
CID 58614987

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate (CID 126730975) is tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate is CCOP(C)(=O)Oc1ccc(NC(=O)CCCCCNC(=O)OC(C)(C)C)cc1CO.
What is the InChIKey of tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
The InChIKey is PIGRBCLYUWGVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N2O7P/c1-6-28-31(5,27)30-18-12-11-17(14-16(18)15-24)23-19(25)10-8-7-9-13-22-20(26)29-21(2,3)4/h11-12,14,24H,6-10,13,15H2,1-5H3,(H,22,26)(H,23,25).
What are the key properties of tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate?
tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate has a molecular weight of 458.49 g/mol, XLogP of 4.44, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[4-[ethoxy(methyl)phosphoryl]oxy-3-(hydroxymethyl)anilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 126730975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).