tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate

C21H39NO3 — CID 20836869

IUPACtridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
SMILESCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C1CCC1
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-21(24)18(2)22-20(23)19-15-14-16-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyQZELIAHULSHPNR-SFHVURJKSA-N
MW353.55 g/mol
LogP5.15
Rot. Bonds15

About tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate

tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate (PubChem CID 20836869) has the molecular formula C21H39NO3 and a molecular weight of 353.55 g/mol. Its IUPAC name is tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate.

Molecular Properties

Compound Nametridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
PubChem CID20836869
Molecular FormulaC21H39NO3
Molecular Weight353.55 g/mol
Exact Mass353.29
IUPAC Nametridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
SMILESCCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C1CCC1
InChIInChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-21(24)18(2)22-20(23)19-15-14-16-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyQZELIAHULSHPNR-SFHVURJKSA-N
XLogP5.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.55
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tetradecyl (2S)-2-(cyclobutanecarbonylamino)propanoate
CID 20836864
tridecyl (2S)-2-(cyclopentanecarbonylamino)propanoate
CID 20836982
heptyl 2-(cyclohexanecarbonylamino)propanoate
CID 6420545
pentyl (2S)-2-(cyclohexanecarbonylamino)propanoate
CID 20836661
ethyl (2S)-2-[[(1R,3S)-3-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]cyclohexanecarbonyl]amino]propanoate
CID 52517363
ethyl 2-(cyclopropanecarbonylamino)propanoate
CID 58636709
dodecyl (2S)-2-(methoxycarbonylamino)propanoate
CID 20836777
heptadecyl (2S)-2-(butoxycarbonylamino)propanoate
CID 20837023
tetradecyl 2-(propoxycarbonylamino)propanoate
CID 6422780
hexyl 2-(pentanoylamino)propanoate
CID 6420522
pentyl 2-(pentanoylamino)propanoate
CID 6420533
N-heptan-2-ylcyclopentanecarboxamide
CID 5012700

Frequently Asked Questions

What is the IUPAC name of tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate?
The IUPAC name of tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate (CID 20836869) is tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate.
What is the SMILES notation for tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate?
The canonical SMILES for tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate is CCCCCCCCCCCCCOC(=O)[C@H](C)NC(=O)C1CCC1.
What is the InChIKey of tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate?
The InChIKey is QZELIAHULSHPNR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H39NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-25-21(24)18(2)22-20(23)19-15-14-16-19/h18-19H,3-17H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate?
tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate has a molecular weight of 353.55 g/mol, XLogP of 5.15, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl (2S)-2-(cyclobutanecarbonylamino)propanoate is sourced from PubChem (CID 20836869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).