4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate

C16H31NO4 — CID 91726054

IUPAC4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
SMILESCCCOC(=O)N(C)C(C(=O)OCCCC(C)C)C(C)C
InChIInChI=1S/C16H31NO4/c1-7-10-21-16(19)17(6)14(13(4)5)15(18)20-11-8-9-12(2)3/h12-14H,7-11H2,1-6H3
InChIKeyJQLZQPQNXOGSOH-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.47
Rot. Bonds9

About 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate

4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate (PubChem CID 91726054) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate.

Molecular Properties

Compound Name4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
PubChem CID91726054
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
SMILESCCCOC(=O)N(C)C(C(=O)OCCCC(C)C)C(C)C
InChIInChI=1S/C16H31NO4/c1-7-10-21-16(19)17(6)14(13(4)5)15(18)20-11-8-9-12(2)3/h12-14H,7-11H2,1-6H3
InChIKeyJQLZQPQNXOGSOH-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
CID 91718694
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729931
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
butyl 2-[hexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91734822
tetradecyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91729955
tetradecyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91730234
dodecyl 3-methyl-2-[methyl(2-methylpropoxycarbonyl)amino]butanoate
CID 91729943
4-methylpentyl 3-methyl-2-[methyl-[3-methyl-2-[methyl(prop-2-ynoxycarbonyl)amino]butanoyl]amino]butanoate
CID 91725041
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
heptyl 2-[[2-[ethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoate
CID 91723049
decyl 2-[2-ethylhexoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91737921

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The IUPAC name of 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate (CID 91726054) is 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate.
What is the SMILES notation for 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The canonical SMILES for 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate is CCCOC(=O)N(C)C(C(=O)OCCCC(C)C)C(C)C.
What is the InChIKey of 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
The InChIKey is JQLZQPQNXOGSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-7-10-21-16(19)17(6)14(13(4)5)15(18)20-11-8-9-12(2)3/h12-14H,7-11H2,1-6H3.
What are the key properties of 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate?
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate has a molecular weight of 301.43 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate is sourced from PubChem (CID 91726054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).