tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate

C13H27N2O10P — CID 75088662

IUPACtert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)C(COP(=O)(O)OCC(O)CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N2O10P/c1-13(2,3)25-12(19)14-10(11(18)15(4)22-5)8-24-26(20,21)23-7-9(17)6-16/h9-10,16-17H,6-8H2,1-5H3,(H,14,19)(H,20,21)
InChIKeyFMDGTLLWWNHKCC-UHFFFAOYSA-N
MW402.34 g/mol
LogP-0.61
Rot. Bonds10

About tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate (PubChem CID 75088662) has the molecular formula C13H27N2O10P and a molecular weight of 402.34 g/mol. Its IUPAC name is tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
PubChem CID75088662
Molecular FormulaC13H27N2O10P
Molecular Weight402.34 g/mol
Exact Mass402.14
IUPAC Nametert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
SMILESCON(C)C(=O)C(COP(=O)(O)OCC(O)CO)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H27N2O10P/c1-13(2,3)25-12(19)14-10(11(18)15(4)22-5)8-24-26(20,21)23-7-9(17)6-16/h9-10,16-17H,6-8H2,1-5H3,(H,14,19)(H,20,21)
InChIKeyFMDGTLLWWNHKCC-UHFFFAOYSA-N
XLogP-0.61
TPSA164.09 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 5-0.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2S)-4-hydroxy-1-[methoxy(methyl)amino]-1-oxobutan-2-yl]carbamate
CID 10858271
tert-butyl N-[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]carbamate
CID 87494634
tert-butyl N-[6-amino-1-[methoxy(methyl)amino]-1-oxohexan-2-yl]carbamate
CID 85093744
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phosphonooxypropanoate
CID 154984292
tert-butyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 86761159
tert-butyl N-[1-[methoxy(methyl)amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 21475832
tert-butyl N-[(2S)-3-[4-(2-methoxyethoxy)phenyl]-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 86754680
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate
CID 126732205
tert-butyl N-[(2S)-3-(2-ethenylphenyl)-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 155409911
tert-butyl N-[1-[methoxy(methyl)amino]-2-methyl-1-oxopentan-3-yl]carbamate
CID 118024739
[(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] acetate
CID 153447851
tert-butyl N-[(4S)-5-[methoxy(methyl)amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]-N-(2-methylbutan-2-yl)carbamate
CID 166937128

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate (CID 75088662) is tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate is CON(C)C(=O)C(COP(=O)(O)OCC(O)CO)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FMDGTLLWWNHKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N2O10P/c1-13(2,3)25-12(19)14-10(11(18)15(4)22-5)8-24-26(20,21)23-7-9(17)6-16/h9-10,16-17H,6-8H2,1-5H3,(H,14,19)(H,20,21).
What are the key properties of tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 402.34 g/mol, XLogP of -0.61, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 75088662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).