N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide

C23H46N2O2S — CID 46919415

IUPACN-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide
SMILESCCCCCCCCSCC[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C23H46N2O2S/c1-5-7-9-11-13-15-18-28-19-17-20(3)24-23(27)21(4)25-22(26)16-14-12-10-8-6-2/h20-21H,5-19H2,1-4H3,(H,24,27)(H,25,26)/t20-,21-/m0/s1
InChIKeyOQEHSORLLDLDPJ-SFTDATJTSA-N
MW414.70 g/mol
LogP5.84
Rot. Bonds19

About N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide

N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide (PubChem CID 46919415) has the molecular formula C23H46N2O2S and a molecular weight of 414.70 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide
PubChem CID46919415
Molecular FormulaC23H46N2O2S
Molecular Weight414.70 g/mol
Exact Mass414.33
IUPAC NameN-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide
SMILESCCCCCCCCSCC[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCC
InChIInChI=1S/C23H46N2O2S/c1-5-7-9-11-13-15-18-28-19-17-20(3)24-23(27)21(4)25-22(26)16-14-12-10-8-6-2/h20-21H,5-19H2,1-4H3,(H,24,27)(H,25,26)/t20-,21-/m0/s1
InChIKeyOQEHSORLLDLDPJ-SFTDATJTSA-N
XLogP5.84
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.70
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide?
The IUPAC name of N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide (CID 46919415) is N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide is CCCCCCCCSCC[C@H](C)NC(=O)[C@H](C)NC(=O)CCCCCCC.
What is the InChIKey of N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide?
The InChIKey is OQEHSORLLDLDPJ-SFTDATJTSA-N. The full InChI is InChI=1S/C23H46N2O2S/c1-5-7-9-11-13-15-18-28-19-17-20(3)24-23(27)21(4)25-22(26)16-14-12-10-8-6-2/h20-21H,5-19H2,1-4H3,(H,24,27)(H,25,26)/t20-,21-/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide?
N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide has a molecular weight of 414.70 g/mol, XLogP of 5.84, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-4-octylsulfanylbutan-2-yl]amino]-1-oxopropan-2-yl]octanamide is sourced from PubChem (CID 46919415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).