tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate

C25H49NO4 — CID 91729955

IUPACtetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCC
InChIInChI=1S/C25H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-29-24(27)23(22(3)4)26(5)25(28)30-20-9-7-2/h22-23H,6-21H2,1-5H3
InChIKeyKWDVACKSVRSJCM-UHFFFAOYSA-N
MW427.67 g/mol
LogP7.12
Rot. Bonds19

About tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate

tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91729955) has the molecular formula C25H49NO4 and a molecular weight of 427.67 g/mol. Its IUPAC name is tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Nametetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91729955
Molecular FormulaC25H49NO4
Molecular Weight427.67 g/mol
Exact Mass427.37
IUPAC Nametetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCC
InChIInChI=1S/C25H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-29-24(27)23(22(3)4)26(5)25(28)30-20-9-7-2/h22-23H,6-21H2,1-5H3
InChIKeyKWDVACKSVRSJCM-UHFFFAOYSA-N
XLogP7.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.67
LogP ≤ 57.12
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
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
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786

Frequently Asked Questions

What is the IUPAC name of tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91729955) is tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCCCCCCCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCC.
What is the InChIKey of tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is KWDVACKSVRSJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO4/c1-6-8-10-11-12-13-14-15-16-17-18-19-21-29-24(27)23(22(3)4)26(5)25(28)30-20-9-7-2/h22-23H,6-21H2,1-5H3.
What are the key properties of tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 427.67 g/mol, XLogP of 7.12, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91729955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).