1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea

C15H31N3O7 — CID 172563560

IUPAC1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
SMILESCNC(C=O)CCCCNC(=O)NC(CO)(CO)COC(CO)CO
InChIInChI=1S/C15H31N3O7/c1-16-12(6-19)4-2-3-5-17-14(24)18-15(9-22,10-23)11-25-13(7-20)8-21/h6,12-13,16,20-23H,2-5,7-11H2,1H3,(H2,17,18,24)
InChIKeyRVFYYNLKXFMWAB-UHFFFAOYSA-N
MW365.43 g/mol
LogP-2.66
Rot. Bonds15

About 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea

1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea (PubChem CID 172563560) has the molecular formula C15H31N3O7 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea.

Molecular Properties

Compound Name1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
PubChem CID172563560
Molecular FormulaC15H31N3O7
Molecular Weight365.43 g/mol
Exact Mass365.22
IUPAC Name1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
SMILESCNC(C=O)CCCCNC(=O)NC(CO)(CO)COC(CO)CO
InChIInChI=1S/C15H31N3O7/c1-16-12(6-19)4-2-3-5-17-14(24)18-15(9-22,10-23)11-25-13(7-20)8-21/h6,12-13,16,20-23H,2-5,7-11H2,1H3,(H2,17,18,24)
InChIKeyRVFYYNLKXFMWAB-UHFFFAOYSA-N
XLogP-2.66
TPSA160.38 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 5-2.66
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea
CID 172563632
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
6-(tert-butylamino)-2-(methylamino)hexanal
CID 177039066
1-butyl-3-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]urea
CID 71398266
3-(15N)azanylpropanoic acid;carbane;N-[5-((113C)methylamino)-6-oxohexyl]acetamide
CID 158444178
(2R)-6-azido-2-(methylamino)hexanal
CID 89131166
[(5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamic acid
CID 118113449
tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopentan-2-yl]carbamate
CID 22961358
1-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-[2-(2-methylpropylperoxy)ethyl]urea
CID 59197386
1-methyl-3-(7-methyloctyl)urea
CID 71899901
1-butyl-3-(3-ethylpentan-3-yl)urea
CID 115660913
[2-(octadecylcarbamoylamino)-2-(octadecylcarbamoyloxymethyl)butyl] N-octadecylcarbamate
CID 22082421

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
The IUPAC name of 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea (CID 172563560) is 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea.
What is the SMILES notation for 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
The canonical SMILES for 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea is CNC(C=O)CCCCNC(=O)NC(CO)(CO)COC(CO)CO.
What is the InChIKey of 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
The InChIKey is RVFYYNLKXFMWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O7/c1-16-12(6-19)4-2-3-5-17-14(24)18-15(9-22,10-23)11-25-13(7-20)8-21/h6,12-13,16,20-23H,2-5,7-11H2,1H3,(H2,17,18,24).
What are the key properties of 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea?
1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea has a molecular weight of 365.43 g/mol, XLogP of -2.66, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-dihydroxypropan-2-yloxy)-3-hydroxy-2-(hydroxymethyl)propan-2-yl]-3-[5-(methylamino)-6-oxohexyl]urea is sourced from PubChem (CID 172563560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).