heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate

C26H51NO4 — CID 91722940

IUPACheptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC(C)(C)C
InChIInChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(28)23(2)27-25(29)31-22-26(3,4)5/h23H,6-22H2,1-5H3,(H,27,29)
InChIKeyJLCGGTGMMPIEOA-UHFFFAOYSA-N
MW441.70 g/mol
LogP7.56
Rot. Bonds19

About heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate

heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate (PubChem CID 91722940) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameheptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
PubChem CID91722940
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Nameheptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC(C)(C)C
InChIInChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(28)23(2)27-25(29)31-22-26(3,4)5/h23H,6-22H2,1-5H3,(H,27,29)
InChIKeyJLCGGTGMMPIEOA-UHFFFAOYSA-N
XLogP7.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
heptyl 2-(2,2-dimethylpropoxycarbonylamino)pentanoate
CID 91729816
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837039
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
hexyl 2-(2,2-dimethylpropoxycarbonylamino)pent-4-enoate
CID 91696071
butyl 2-(2,2-dimethylpropoxycarbonylamino)hexanoate
CID 91732860
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
hexyl 2-(pentanoylamino)propanoate
CID 6420522
dodecyl 2-(2,2-dimethylpropoxycarbonylamino)-3-phenylpropanoate
CID 91719450

Frequently Asked Questions

What is the IUPAC name of heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate?
The IUPAC name of heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate (CID 91722940) is heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate.
What is the SMILES notation for heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate?
The canonical SMILES for heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCCOC(=O)C(C)NC(=O)OCC(C)(C)C.
What is the InChIKey of heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate?
The InChIKey is JLCGGTGMMPIEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-24(28)23(2)27-25(29)31-22-26(3,4)5/h23H,6-22H2,1-5H3,(H,27,29).
What are the key properties of heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate?
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate has a molecular weight of 441.70 g/mol, XLogP of 7.56, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 91722940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).