propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate

C14H27NO4 — CID 91718694

IUPACpropyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
SMILESCCCOC(=O)C(C)N(C)C(=O)OCCCC(C)C
InChIInChI=1S/C14H27NO4/c1-6-9-18-13(16)12(4)15(5)14(17)19-10-7-8-11(2)3/h11-12H,6-10H2,1-5H3
InChIKeyKPSWFHDIOUEQLQ-UHFFFAOYSA-N
MW273.37 g/mol
LogP2.83
Rot. Bonds8

About propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate

propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate (PubChem CID 91718694) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namepropyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
PubChem CID91718694
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Namepropyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
SMILESCCCOC(=O)C(C)N(C)C(=O)OCCCC(C)C
InChIInChI=1S/C14H27NO4/c1-6-9-18-13(16)12(4)15(5)14(17)19-10-7-8-11(2)3/h11-12H,6-10H2,1-5H3
InChIKeyKPSWFHDIOUEQLQ-UHFFFAOYSA-N
XLogP2.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 52.83
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 3-methyl-2-[methyl(propoxycarbonyl)amino]butanoate
CID 91726054
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
propyl 2-[methyl-[2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoyl]amino]propanoate
CID 91718896
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717705
pentyl 2-[methyl-[2-[methyl(propoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91718545
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725908
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216

Frequently Asked Questions

What is the IUPAC name of propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate?
The IUPAC name of propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate (CID 91718694) is propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate.
What is the SMILES notation for propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate?
The canonical SMILES for propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate is CCCOC(=O)C(C)N(C)C(=O)OCCCC(C)C.
What is the InChIKey of propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate?
The InChIKey is KPSWFHDIOUEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-6-9-18-13(16)12(4)15(5)14(17)19-10-7-8-11(2)3/h11-12H,6-10H2,1-5H3.
What are the key properties of propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate?
propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate has a molecular weight of 273.37 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91718694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).