octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate

C30H59NO4 — CID 91732937

IUPACoctadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C30H59NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-28(32)27(26(2)3)31(7)29(33)35-25-30(4,5)6/h26-27H,8-25H2,1-7H3
InChIKeyUMTNUQZEMQDJRI-UHFFFAOYSA-N
MW497.81 g/mol
LogP8.93
Rot. Bonds21

About octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate

octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91732937) has the molecular formula C30H59NO4 and a molecular weight of 497.81 g/mol. Its IUPAC name is octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nameoctadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91732937
Molecular FormulaC30H59NO4
Molecular Weight497.81 g/mol
Exact Mass497.44
IUPAC Nameoctadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C30H59NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-28(32)27(26(2)3)31(7)29(33)35-25-30(4,5)6/h26-27H,8-25H2,1-7H3
InChIKeyUMTNUQZEMQDJRI-UHFFFAOYSA-N
XLogP8.93
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.81
LogP ≤ 58.93
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

hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916
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
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
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
2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91732870
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921
hexadecyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737927

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91732937) is octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)C.
What is the InChIKey of octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is UMTNUQZEMQDJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-34-28(32)27(26(2)3)31(7)29(33)35-25-30(4,5)6/h26-27H,8-25H2,1-7H3.
What are the key properties of octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 497.81 g/mol, XLogP of 8.93, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91732937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).