decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate

C21H41NO4 — CID 91729750

IUPACdecyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
SMILESCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C21H41NO4/c1-6-8-9-10-11-12-13-14-16-25-20(23)19(17-18(3)4)22(5)21(24)26-15-7-2/h18-19H,6-17H2,1-5H3
InChIKeyOSODQHPGLDKRRZ-UHFFFAOYSA-N
MW371.56 g/mol
LogP5.56
Rot. Bonds15

About decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate

decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate (PubChem CID 91729750) has the molecular formula C21H41NO4 and a molecular weight of 371.56 g/mol. Its IUPAC name is decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate.

Molecular Properties

Compound Namedecyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
PubChem CID91729750
Molecular FormulaC21H41NO4
Molecular Weight371.56 g/mol
Exact Mass371.30
IUPAC Namedecyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate
SMILESCCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC
InChIInChI=1S/C21H41NO4/c1-6-8-9-10-11-12-13-14-16-25-20(23)19(17-18(3)4)22(5)21(24)26-15-7-2/h18-19H,6-17H2,1-5H3
InChIKeyOSODQHPGLDKRRZ-UHFFFAOYSA-N
XLogP5.56
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.56
LogP ≤ 55.56
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

nonyl 2-[2-methoxyethoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91733215
pentadecyl (2S)-2-[3-chloropropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91735657
pentadecyl (2S)-2-[but-3-ynoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91732236
heptyl 2-[[2-[2-chloroethoxycarbonyl(methyl)amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoate
CID 91733898
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
butyl N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-N-methylcarbamate
CID 87389517
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
heptyl 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726060
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884

Frequently Asked Questions

What is the IUPAC name of decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The IUPAC name of decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate (CID 91729750) is decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate.
What is the SMILES notation for decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The canonical SMILES for decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate is CCCCCCCCCCOC(=O)C(CC(C)C)N(C)C(=O)OCCC.
What is the InChIKey of decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
The InChIKey is OSODQHPGLDKRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO4/c1-6-8-9-10-11-12-13-14-16-25-20(23)19(17-18(3)4)22(5)21(24)26-15-7-2/h18-19H,6-17H2,1-5H3.
What are the key properties of decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate?
decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate has a molecular weight of 371.56 g/mol, XLogP of 5.56, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 4-methyl-2-[methyl(propoxycarbonyl)amino]pentanoate is sourced from PubChem (CID 91729750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).