nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate

C21H33NO4 — CID 91699669

IUPACnonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO4/c1-4-5-6-7-8-9-13-16-25-20(23)18(2)22(3)21(24)26-17-19-14-11-10-12-15-19/h10-12,14-15,18H,4-9,13,16-17H2,1-3H3
InChIKeyMITWFGVQMYAZQU-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.94
Rot. Bonds12

About nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate

nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate (PubChem CID 91699669) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate.

Molecular Properties

Compound Namenonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
PubChem CID91699669
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namenonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
SMILESCCCCCCCCCOC(=O)C(C)N(C)C(=O)OCc1ccccc1
InChIInChI=1S/C21H33NO4/c1-4-5-6-7-8-9-13-16-25-20(23)18(2)22(3)21(24)26-17-19-14-11-10-12-15-19/h10-12,14-15,18H,4-9,13,16-17H2,1-3H3
InChIKeyMITWFGVQMYAZQU-UHFFFAOYSA-N
XLogP4.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.94
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

ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786
octyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729777
tetradecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729783
undecyl 2-[decoxycarbonyl(methyl)amino]propanoate
CID 91737902
decyl 2-[butoxycarbonyl(methyl)amino]propanoate
CID 91722884
decyl 2-[methyl(propoxycarbonyl)amino]propanoate
CID 91718697
octyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699627
pentadecyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 91699643
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858
benzyl N-methyl-N-[1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 75492678
4-O-benzyl 1-O-octyl butanedioate
CID 528266

Frequently Asked Questions

What is the IUPAC name of nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The IUPAC name of nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate (CID 91699669) is nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate.
What is the SMILES notation for nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The canonical SMILES for nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate is CCCCCCCCCOC(=O)C(C)N(C)C(=O)OCc1ccccc1.
What is the InChIKey of nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
The InChIKey is MITWFGVQMYAZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-4-5-6-7-8-9-13-16-25-20(23)18(2)22(3)21(24)26-17-19-14-11-10-12-15-19/h10-12,14-15,18H,4-9,13,16-17H2,1-3H3.
What are the key properties of nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate?
nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate has a molecular weight of 363.50 g/mol, XLogP of 4.94, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate is sourced from PubChem (CID 91699669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).