2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide

C15H23NO2S2 — CID 20540839

IUPAC2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
SMILESCSCCCC(O)NC(=O)C(CS)Cc1ccccc1
InChIInChI=1S/C15H23NO2S2/c1-20-9-5-8-14(17)16-15(18)13(11-19)10-12-6-3-2-4-7-12/h2-4,6-7,13-14,17,19H,5,8-11H2,1H3,(H,16,18)
InChIKeyOVMIEHBDKPFGTH-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.35
Rot. Bonds9

About 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide

2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide (PubChem CID 20540839) has the molecular formula C15H23NO2S2 and a molecular weight of 313.49 g/mol. Its IUPAC name is 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide.

Molecular Properties

Compound Name2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
PubChem CID20540839
Molecular FormulaC15H23NO2S2
Molecular Weight313.49 g/mol
Exact Mass313.12
IUPAC Name2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
SMILESCSCCCC(O)NC(=O)C(CS)Cc1ccccc1
InChIInChI=1S/C15H23NO2S2/c1-20-9-5-8-14(17)16-15(18)13(11-19)10-12-6-3-2-4-7-12/h2-4,6-7,13-14,17,19H,5,8-11H2,1H3,(H,16,18)
InChIKeyOVMIEHBDKPFGTH-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-[2-benzyl-3-[(1-hydroxy-6-methylsulfanylhexyl)amino]-3-oxopropyl] benzenecarbothioate
CID 20540920
S-[3-[(1-hydroxy-4-methylsulfanylbutyl)amino]-3-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]propyl] benzenecarbothioate
CID 20540900
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-[[2-[(2-methylphenyl)methyl]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 6914729
(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide
CID 56624211
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
2-[(2-benzyl-3-methylsulfanylpropanoyl)amino]pentanethioic S-acid
CID 151724625
(2S)-2-[[(E)-2-benzyl-5-propyl-8-(sulfanylmethyl)dec-6-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 118137966
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
3-[3-[[4-methylsulfanyl-2-(sulfanylmethyl)butanoyl]amino]phenyl]propanoic acid
CID 57225154
4-(3-methylsulfanylpropylcarbamoylamino)-5-phenylpentanoic acid
CID 122002828

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide?
The IUPAC name of 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide (CID 20540839) is 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide.
What is the SMILES notation for 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide?
The canonical SMILES for 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide is CSCCCC(O)NC(=O)C(CS)Cc1ccccc1.
What is the InChIKey of 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide?
The InChIKey is OVMIEHBDKPFGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S2/c1-20-9-5-8-14(17)16-15(18)13(11-19)10-12-6-3-2-4-7-12/h2-4,6-7,13-14,17,19H,5,8-11H2,1H3,(H,16,18).
What are the key properties of 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide?
2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide has a molecular weight of 313.49 g/mol, XLogP of 2.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide is sourced from PubChem (CID 20540839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).