hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate

C22H39N3O6 — CID 91717809

IUPAChexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCC
InChIInChI=1S/C22H39N3O6/c1-9-11-12-13-15-30-21(28)18(5)24(7)19(26)16(3)23(6)20(27)17(4)25(8)22(29)31-14-10-2/h10,16-18H,2,9,11-15H2,1,3-8H3
InChIKeyDOLNWDCGAPYUBZ-UHFFFAOYSA-N
MW441.57 g/mol
LogP2.45
Rot. Bonds13

About hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate

hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 91717809) has the molecular formula C22H39N3O6 and a molecular weight of 441.57 g/mol. Its IUPAC name is hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namehexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID91717809
Molecular FormulaC22H39N3O6
Molecular Weight441.57 g/mol
Exact Mass441.28
IUPAC Namehexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESC=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCC
InChIInChI=1S/C22H39N3O6/c1-9-11-12-13-15-30-21(28)18(5)24(7)19(26)16(3)23(6)20(27)17(4)25(8)22(29)31-14-10-2/h10,16-18H,2,9,11-15H2,1,3-8H3
InChIKeyDOLNWDCGAPYUBZ-UHFFFAOYSA-N
XLogP2.45
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717715
4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91717720
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
pentyl 2-[2-[2-chloroethoxycarbonyl(methyl)amino]propanoyl-methylamino]propanoate
CID 91724112
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717705
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858

Frequently Asked Questions

What is the IUPAC name of hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate (CID 91717809) is hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate is C=CCOC(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)N(C)C(C)C(=O)OCCCCCC.
What is the InChIKey of hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is DOLNWDCGAPYUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O6/c1-9-11-12-13-15-30-21(28)18(5)24(7)19(26)16(3)23(6)20(27)17(4)25(8)22(29)31-14-10-2/h10,16-18H,2,9,11-15H2,1,3-8H3.
What are the key properties of hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate?
hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 441.57 g/mol, XLogP of 2.45, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-[methyl-[2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 91717809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).