heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate

C17H30N2O5 — CID 6422703

IUPACheptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCCCCC
InChIInChI=1S/C17H30N2O5/c1-5-7-8-9-10-12-23-16(21)14-18(3)15(20)13-19(4)17(22)24-11-6-2/h6H,2,5,7-14H2,1,3-4H3
InChIKeyYMTOENBFTPOYIR-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.21
Rot. Bonds12

About heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate

heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate (PubChem CID 6422703) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate.

Molecular Properties

Compound Nameheptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate
PubChem CID6422703
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nameheptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate
SMILESC=CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCCCCC
InChIInChI=1S/C17H30N2O5/c1-5-7-8-9-10-12-23-16(21)14-18(3)15(20)13-19(4)17(22)24-11-6-2/h6H,2,5,7-14H2,1,3-4H3
InChIKeyYMTOENBFTPOYIR-UHFFFAOYSA-N
XLogP2.21
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
The IUPAC name of heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate (CID 6422703) is heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate.
What is the SMILES notation for heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
The canonical SMILES for heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate is C=CCOC(=O)N(C)CC(=O)N(C)CC(=O)OCCCCCCC.
What is the InChIKey of heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
The InChIKey is YMTOENBFTPOYIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-5-7-8-9-10-12-23-16(21)14-18(3)15(20)13-19(4)17(22)24-11-6-2/h6H,2,5,7-14H2,1,3-4H3.
What are the key properties of heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate?
heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate has a molecular weight of 342.44 g/mol, XLogP of 2.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]acetyl]amino]acetate is sourced from PubChem (CID 6422703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).