N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide

C16H32N2O3S2 — CID 87174347

IUPACN-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide
SMILESCCCCC(O)CSCC(NC(=O)CC(C)C)C(=O)NCCS
InChIInChI=1S/C16H32N2O3S2/c1-4-5-6-13(19)10-23-11-14(16(21)17-7-8-22)18-15(20)9-12(2)3/h12-14,19,22H,4-11H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyJPGGZSQIHXURMC-UHFFFAOYSA-N
MW364.58 g/mol
LogP1.85
Rot. Bonds13

About N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide

N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide (PubChem CID 87174347) has the molecular formula C16H32N2O3S2 and a molecular weight of 364.58 g/mol. Its IUPAC name is N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide
PubChem CID87174347
Molecular FormulaC16H32N2O3S2
Molecular Weight364.58 g/mol
Exact Mass364.19
IUPAC NameN-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide
SMILESCCCCC(O)CSCC(NC(=O)CC(C)C)C(=O)NCCS
InChIInChI=1S/C16H32N2O3S2/c1-4-5-6-13(19)10-23-11-14(16(21)17-7-8-22)18-15(20)9-12(2)3/h12-14,19,22H,4-11H2,1-3H3,(H,17,21)(H,18,20)
InChIKeyJPGGZSQIHXURMC-UHFFFAOYSA-N
XLogP1.85
TPSA78.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.58
LogP ≤ 51.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-N-(2-oxopentan-3-yl)butanamide
CID 178112786
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-carboxy-2-(octadecanoylamino)ethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 88845059
[1-[5-[2-(3-hydroxytetradecanoylamino)butanoylamino]pentan-2-ylamino]-1-oxotetradecan-3-yl] dodecanoate
CID 87328402
3-hydroxy-N-octadecan-2-ylhexadecanamide
CID 174499474
bis(butane-1-thiol);bis(3-methylbutanoic acid)
CID 174258141
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]hexanamide
CID 58057427
(4S)-5-[2-(3-methylbutanoylamino)ethylamino]-4-[3-(2-methylpropylsulfanyl)propanoylamino]-5-oxopentanoic acid
CID 145216074
5-[[(2S)-1,5-bis(dodecylamino)-1,5-dioxopentan-2-yl]amino]-3-methyl-5-oxopentanoic acid
CID 10698964
methane;3-methyl-N-(3-methylbutan-2-yl)butanamide;3-methyl-N-propylbutanamide
CID 162025713
(2S)-N,N'-dibutyl-2-(octanoylamino)pentanediamide
CID 71362769

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide?
The IUPAC name of N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide (CID 87174347) is N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide.
What is the SMILES notation for N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide?
The canonical SMILES for N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide is CCCCC(O)CSCC(NC(=O)CC(C)C)C(=O)NCCS.
What is the InChIKey of N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide?
The InChIKey is JPGGZSQIHXURMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3S2/c1-4-5-6-13(19)10-23-11-14(16(21)17-7-8-22)18-15(20)9-12(2)3/h12-14,19,22H,4-11H2,1-3H3,(H,17,21)(H,18,20).
What are the key properties of N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide?
N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide has a molecular weight of 364.58 g/mol, XLogP of 1.85, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-hydroxyhexylsulfanyl)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 87174347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).