octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate

C26H51NO4 — CID 20837039

IUPACoctadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCC(C)C
InChIInChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-25(28)24(4)27-26(29)31-22-23(2)3/h23-24H,5-22H2,1-4H3,(H,27,29)/t24-/m0/s1
InChIKeyHFTAINRUEIEWRV-DEOSSOPVSA-N
MW441.70 g/mol
LogP7.56
Rot. Bonds21

About octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate

octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate (PubChem CID 20837039) has the molecular formula C26H51NO4 and a molecular weight of 441.70 g/mol. Its IUPAC name is octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate.

Molecular Properties

Compound Nameoctadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
PubChem CID20837039
Molecular FormulaC26H51NO4
Molecular Weight441.70 g/mol
Exact Mass441.38
IUPAC Nameoctadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCC(C)C
InChIInChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-25(28)24(4)27-26(29)31-22-23(2)3/h23-24H,5-22H2,1-4H3,(H,27,29)/t24-/m0/s1
InChIKeyHFTAINRUEIEWRV-DEOSSOPVSA-N
XLogP7.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
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
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
undec-10-enyl 2-(2-methylpropoxycarbonylamino)propanoate
CID 6423188
undec-10-enyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate
CID 20837026
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
dodecyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720984
octyl 2-(2-chloroethoxycarbonylamino)propanoate
CID 91720964
heptadecyl 2-(2,2-dimethylpropoxycarbonylamino)propanoate
CID 91722940
undec-10-enyl 2-(butoxycarbonylamino)propanoate
CID 6423167
(2S)-2-(hexoxycarbonylamino)propanoic acid
CID 139881168
hexyl 2-(pentanoylamino)propanoate
CID 6420522

Frequently Asked Questions

What is the IUPAC name of octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate?
The IUPAC name of octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate (CID 20837039) is octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate.
What is the SMILES notation for octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate?
The canonical SMILES for octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)OCC(C)C.
What is the InChIKey of octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate?
The InChIKey is HFTAINRUEIEWRV-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H51NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-30-25(28)24(4)27-26(29)31-22-23(2)3/h23-24H,5-22H2,1-4H3,(H,27,29)/t24-/m0/s1.
What are the key properties of octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate?
octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate has a molecular weight of 441.70 g/mol, XLogP of 7.56, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2S)-2-(2-methylpropoxycarbonylamino)propanoate is sourced from PubChem (CID 20837039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).