butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate

C17H33NO4 — CID 91734822

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

About butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate

butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91734822) has the molecular formula C17H33NO4 and a molecular weight of 315.45 g/mol. Its IUPAC name is butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namebutyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91734822
Molecular FormulaC17H33NO4
Molecular Weight315.45 g/mol
Exact Mass315.24
IUPAC Namebutyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCOC(=O)N(C)C(C(=O)OCCCC)C(C)C
InChIInChI=1S/C17H33NO4/c1-6-8-10-11-13-22-17(20)18(5)15(14(3)4)16(19)21-12-9-7-2/h14-15H,6-13H2,1-5H3
InChIKeyZYHNTLOFHXOUSL-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

tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783

Frequently Asked Questions

What is the IUPAC name of butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91734822) is butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCCCOC(=O)N(C)C(C(=O)OCCCC)C(C)C.
What is the InChIKey of butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is ZYHNTLOFHXOUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4/c1-6-8-10-11-13-22-17(20)18(5)15(14(3)4)16(19)21-12-9-7-2/h14-15H,6-13H2,1-5H3.
What are the key properties of butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate?
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate 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 butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91734822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).