heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate

C17H33NO4 — CID 91726060

IUPACheptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
SMILESCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C17H33NO4/c1-6-8-9-10-11-13-21-16(19)15(14(3)4)18(5)17(20)22-12-7-2/h14-15H,6-13H2,1-5H3
InChIKeyRSUYSCGBFIRLQI-UHFFFAOYSA-N
MW315.45 g/mol
LogP4.00
Rot. Bonds11

About heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate

heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate (PubChem CID 91726060) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Nameheptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
PubChem CID91726060
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Nameheptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
SMILESCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C17H33NO4/c1-6-8-9-10-11-13-21-16(19)15(14(3)4)18(5)17(20)22-12-7-2/h14-15H,6-13H2,1-5H3
InChIKeyRSUYSCGBFIRLQI-UHFFFAOYSA-N
XLogP4.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.45
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786

Frequently Asked Questions

What is the IUPAC name of heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The IUPAC name of heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate (CID 91726060) is heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate.
What is the SMILES notation for heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The canonical SMILES for heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate is CCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCC.
What is the InChIKey of heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The InChIKey is RSUYSCGBFIRLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-6-8-9-10-11-13-21-16(19)15(14(3)4)18(5)17(20)22-12-7-2/h14-15H,6-13H2,1-5H3.
What are the key properties of heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate has a molecular weight of 315.45 g/mol, XLogP of 4.00, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate is sourced from PubChem (CID 91726060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).