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

C18H35NO4 — CID 91732925

IUPAC4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCC(C)CCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H35NO4/c1-13(2)10-9-11-22-16(20)15(14(3)4)19(8)17(21)23-12-18(5,6)7/h13-15H,9-12H2,1-8H3
InChIKeyQEJZLYRROFTQIH-UHFFFAOYSA-N
MW329.48 g/mol
LogP4.10
Rot. Bonds8

About 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate

4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91732925) has the molecular formula C18H35NO4 and a molecular weight of 329.48 g/mol. Its IUPAC name is 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91732925
Molecular FormulaC18H35NO4
Molecular Weight329.48 g/mol
Exact Mass329.26
IUPAC Name4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCC(C)CCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C18H35NO4/c1-13(2)10-9-11-22-16(20)15(14(3)4)19(8)17(21)23-12-18(5,6)7/h13-15H,9-12H2,1-8H3
InChIKeyQEJZLYRROFTQIH-UHFFFAOYSA-N
XLogP4.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 54.10
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

4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054
2,2-dimethylpropyl 2-[[2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91732870
4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725041
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
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
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91732925) is 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate is CC(C)CCCOC(=O)C(C(C)C)N(C)C(=O)OCC(C)(C)C.
What is the InChIKey of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is QEJZLYRROFTQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO4/c1-13(2)10-9-11-22-16(20)15(14(3)4)19(8)17(21)23-12-18(5,6)7/h13-15H,9-12H2,1-8H3.
What are the key properties of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate?
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 329.48 g/mol, XLogP of 4.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91732925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).