dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate

C23H45NO4 — CID 91729943

IUPACdodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C23H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(25)21(20(4)5)24(6)23(26)28-18-19(2)3/h19-21H,7-18H2,1-6H3
InChIKeyIRHCDHASLQYUSW-UHFFFAOYSA-N
MW399.62 g/mol
LogP6.20
Rot. Bonds16

About dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate

dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate (PubChem CID 91729943) has the molecular formula C23H45NO4 and a molecular weight of 399.62 g/mol. Its IUPAC name is dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Namedodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
PubChem CID91729943
Molecular FormulaC23H45NO4
Molecular Weight399.62 g/mol
Exact Mass399.33
IUPAC Namedodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
SMILESCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)C
InChIInChI=1S/C23H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(25)21(20(4)5)24(6)23(26)28-18-19(2)3/h19-21H,7-18H2,1-6H3
InChIKeyIRHCDHASLQYUSW-UHFFFAOYSA-N
XLogP6.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 56.20
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
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054
hexyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725042

Frequently Asked Questions

What is the IUPAC name of dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate?
The IUPAC name of dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate (CID 91729943) is dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate.
What is the SMILES notation for dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate?
The canonical SMILES for dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate is CCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)C.
What is the InChIKey of dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate?
The InChIKey is IRHCDHASLQYUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45NO4/c1-7-8-9-10-11-12-13-14-15-16-17-27-22(25)21(20(4)5)24(6)23(26)28-18-19(2)3/h19-21H,7-18H2,1-6H3.
What are the key properties of dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate?
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate has a molecular weight of 399.62 g/mol, XLogP of 6.20, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate is sourced from PubChem (CID 91729943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).