2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate

C17H26N4O6S — CID 58986416

IUPAC2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
SMILESCC(CSCCC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O)C(N)=O
InChIInChI=1S/C17H26N4O6S/c1-13(16(18)25)10-28-9-5-15(24)20-7-8-27-17(26)14(21-12-23)4-2-3-6-19-11-22/h13-14H,2-10H2,1H3,(H2,18,25)(H,20,24)
InChIKeyRZYWFERDRJNYER-UHFFFAOYSA-N
MW414.48 g/mol
LogP0.10
Rot. Bonds16

About 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate

2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate (PubChem CID 58986416) has the molecular formula C17H26N4O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate.

Molecular Properties

Compound Name2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
PubChem CID58986416
Molecular FormulaC17H26N4O6S
Molecular Weight414.48 g/mol
Exact Mass414.16
IUPAC Name2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate
SMILESCC(CSCCC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O)C(N)=O
InChIInChI=1S/C17H26N4O6S/c1-13(16(18)25)10-28-9-5-15(24)20-7-8-27-17(26)14(21-12-23)4-2-3-6-19-11-22/h13-14H,2-10H2,1H3,(H2,18,25)(H,20,24)
InChIKeyRZYWFERDRJNYER-UHFFFAOYSA-N
XLogP0.10
TPSA157.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-3-hydroxy-2-methylpropyl)sulfanylmethoxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 89217146
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
2-[1-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)propoxy]propoxy]propan-2-yloxycarbonylamino]ethyl 2,6-diisocyanatohexanoate
CID 91198452
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
bis(2-isocyanatoethyl) carbonate;2,6-diisocyanatohexanoic acid
CID 175056292
4-isocyanatobutyl 2-methylpropanoate
CID 163727175
tris(2-isocyanatoethyl) 1-methylnonane-1,4,9-tricarboxylate
CID 139970123
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
ethyl 2-isocyanatohexanoate
CID 86762632

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate?
The IUPAC name of 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate (CID 58986416) is 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate.
What is the SMILES notation for 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate?
The canonical SMILES for 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate is CC(CSCCC(=O)NCCOC(=O)C(CCCCN=C=O)N=C=O)C(N)=O.
What is the InChIKey of 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate?
The InChIKey is RZYWFERDRJNYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O6S/c1-13(16(18)25)10-28-9-5-15(24)20-7-8-27-17(26)14(21-12-23)4-2-3-6-19-11-22/h13-14H,2-10H2,1H3,(H2,18,25)(H,20,24).
What are the key properties of 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate?
2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate has a molecular weight of 414.48 g/mol, XLogP of 0.10, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-2-methyl-3-oxopropyl)sulfanylpropanoylamino]ethyl 2,6-diisocyanatohexanoate is sourced from PubChem (CID 58986416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).