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

C16H31NO4 — CID 91729931

IUPACpentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCC
InChIInChI=1S/C16H31NO4/c1-6-8-10-12-20-15(18)14(13(3)4)17(5)16(19)21-11-9-7-2/h13-14H,6-12H2,1-5H3
InChIKeyXWPCSGDQWLXJCE-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.61
Rot. Bonds10

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

pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate (PubChem CID 91729931) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namepentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
PubChem CID91729931
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Namepentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate
SMILESCCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCC
InChIInChI=1S/C16H31NO4/c1-6-8-10-12-20-15(18)14(13(3)4)17(5)16(19)21-11-9-7-2/h13-14H,6-12H2,1-5H3
InChIKeyXWPCSGDQWLXJCE-UHFFFAOYSA-N
XLogP3.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate 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

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
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
4-methylpentyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054
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

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
The IUPAC name of pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate (CID 91729931) is pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate.
What is the SMILES notation for pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
The canonical SMILES for pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate is CCCCCOC(=O)C(C(C)C)N(C)C(=O)OCCCC.
What is the InChIKey of pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
The InChIKey is XWPCSGDQWLXJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-6-8-10-12-20-15(18)14(13(3)4)17(5)16(19)21-11-9-7-2/h13-14H,6-12H2,1-5H3.
What are the key properties of pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate?
pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate has a molecular weight of 301.43 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[butoxycarbonyl(methyl)amino]-3-methylbutanoate is sourced from PubChem (CID 91729931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).