2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate

C16H26N4O7S — CID 89217146

IUPAC2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
SMILESCC(CSCOC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O)C(N)O
InChIInChI=1S/C16H26N4O7S/c1-12(14(17)23)8-28-11-27-16(25)19-6-7-26-15(24)13(20-10-22)4-2-3-5-18-9-21/h12-14,23H,2-8,11,17H2,1H3,(H,19,25)
InChIKeyWBXHVGJSEBCDAI-UHFFFAOYSA-N
MW418.47 g/mol
LogP0.07
Rot. Bonds15

About 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate

2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate (PubChem CID 89217146) has the molecular formula C16H26N4O7S and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate.

Molecular Properties

Compound Name2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
PubChem CID89217146
Molecular FormulaC16H26N4O7S
Molecular Weight418.47 g/mol
Exact Mass418.15
IUPAC Name2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
SMILESCC(CSCOC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O)C(N)O
InChIInChI=1S/C16H26N4O7S/c1-12(14(17)23)8-28-11-27-16(25)19-6-7-26-15(24)13(20-10-22)4-2-3-5-18-9-21/h12-14,23H,2-8,11,17H2,1H3,(H,19,25)
InChIKeyWBXHVGJSEBCDAI-UHFFFAOYSA-N
XLogP0.07
TPSA169.74 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
CID 58986416
2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 91198452
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
2-[[1-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxypropan-2-yl]oxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 22892435
2-isocyanatoethyl 6-[2-[2-[2-[[6-[2-[hydroxy(methyl)amino]ethoxy]-5-isocyanato-6-oxohexyl]carbamoyloxy]ethylsulfanyl]propan-2-ylsulfanyl]ethoxycarbonylamino]-2-isocyanatohexanoate
CID 129100124
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
ethyl (2S)-6-azido-2-isocyanatohexanoate
CID 158679122

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?
The IUPAC name of 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate (CID 89217146) is 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate.
What is the SMILES notation for 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?
The canonical SMILES for 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate is CC(CSCOC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O)C(N)O.
What is the InChIKey of 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?
The InChIKey is WBXHVGJSEBCDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O7S/c1-12(14(17)23)8-28-11-27-16(25)19-6-7-26-15(24)13(20-10-22)4-2-3-5-18-9-21/h12-14,23H,2-8,11,17H2,1H3,(H,19,25).
What are the key properties of 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate?
2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate has a molecular weight of 418.47 g/mol, XLogP of 0.07, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate is sourced from PubChem (CID 89217146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).