N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide

C27H54N2O2S — CID 155935614

IUPACN-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCCCCCCCC
InChIInChI=1S/C27H54N2O2S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(30)29-25(24-32)27(31)28-23-21-19-10-8-6-4-2/h25,32H,3-24H2,1-2H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeySWARRMIEWMUNKB-VWLOTQADSA-N
MW470.81 g/mol
LogP7.36
Rot. Bonds24

About N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide

N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide (PubChem CID 155935614) has the molecular formula C27H54N2O2S and a molecular weight of 470.81 g/mol. Its IUPAC name is N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide.

Molecular Properties

Compound NameN-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
PubChem CID155935614
Molecular FormulaC27H54N2O2S
Molecular Weight470.81 g/mol
Exact Mass470.39
IUPAC NameN-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCCCCCCCC
InChIInChI=1S/C27H54N2O2S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(30)29-25(24-32)27(31)28-23-21-19-10-8-6-4-2/h25,32H,3-24H2,1-2H3,(H,28,31)(H,29,30)/t25-/m0/s1
InChIKeySWARRMIEWMUNKB-VWLOTQADSA-N
XLogP7.36
TPSA58.20 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.81
LogP ≤ 57.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-sulfanyl-2-(tricosanoylamino)propanoic acid
CID 171116750
N-[3-amino-1-(hexylamino)-1-oxopropan-2-yl]heptanamide
CID 167356517
(2S)-2-(dodecanoylamino)-N,N'-dioctylpentanediamide
CID 71380986
(2S)-2-(hexanoylamino)-N,N'-dioctadecylpentanediamide
CID 71380985
N-[(2S)-4-methyl-1-(octylamino)-1-oxopentan-2-yl]octadecanamide
CID 135364151
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]docosanamide
CID 135364067
N-[(2S)-1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364086
N-[1-(dodecylamino)-4-methyl-1-oxopentan-2-yl]hexadecanamide
CID 135364087
(4S)-4-(dodecanoylamino)-5-(dodecylamino)-5-oxopentanoic acid
CID 71347197
N-[(2S)-1-(butylamino)-4-methyl-1-oxopentan-2-yl]dodecanamide
CID 101082096
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769
dodecanoic acid;(2R)-2-(dodecanoylamino)-3-sulfanylpropanoic acid
CID 157493011

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide?
The IUPAC name of N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide (CID 155935614) is N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide.
What is the SMILES notation for N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide?
The canonical SMILES for N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](CS)C(=O)NCCCCCCCC.
What is the InChIKey of N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide?
The InChIKey is SWARRMIEWMUNKB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H54N2O2S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-26(30)29-25(24-32)27(31)28-23-21-19-10-8-6-4-2/h25,32H,3-24H2,1-2H3,(H,28,31)(H,29,30)/t25-/m0/s1.
What are the key properties of N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide?
N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide has a molecular weight of 470.81 g/mol, XLogP of 7.36, 24 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(octylamino)-1-oxo-3-sulfanylpropan-2-yl]hexadecanamide is sourced from PubChem (CID 155935614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).