(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide

C15H23NO3S2 — CID 56624211

IUPAC(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide
SMILESCS(=O)CC[C@@H](CO)NC(=O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C15H23NO3S2/c1-21(19)8-7-14(10-17)16-15(18)13(11-20)9-12-5-3-2-4-6-12/h2-6,13-14,17,20H,7-11H2,1H3,(H,16,18)/t13-,14+,21?/m1/s1
InChIKeyFXEGLEJKPANBPJ-LOPBJPMSSA-N
MW329.49 g/mol
LogP1.02
Rot. Bonds9

About (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide

(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide (PubChem CID 56624211) has the molecular formula C15H23NO3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide
PubChem CID56624211
Molecular FormulaC15H23NO3S2
Molecular Weight329.49 g/mol
Exact Mass329.11
IUPAC Name(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide
SMILESCS(=O)CC[C@@H](CO)NC(=O)[C@@H](CS)Cc1ccccc1
InChIInChI=1S/C15H23NO3S2/c1-21(19)8-7-14(10-17)16-15(18)13(11-20)9-12-5-3-2-4-6-12/h2-6,13-14,17,20H,7-11H2,1H3,(H,16,18)/t13-,14+,21?/m1/s1
InChIKeyFXEGLEJKPANBPJ-LOPBJPMSSA-N
XLogP1.02
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
CID 56625140
2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfinylbutanoic acid
CID 91746319
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
CID 20540839
(2R)-2-amino-N-(3-methylsulfinylpropyl)-3-phenylpropanamide
CID 103796473
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-N-[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]-4-methylsulfinylbutanamide
CID 13042176
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
(2S)-2-amino-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-hydroxy-4-[(R)-methylsulfinyl]butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 155903715
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-benzyl-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoic acid
CID 100916577
S-[(2S)-2-benzyl-3-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]-3-oxopropyl] benzenecarbothioate
CID 12962730
(2R)-2-benzyl-3-[(2R)-2-benzyl-3-[[(1R)-2-hydroxy-1-phenylethyl]amino]-3-oxopropyl]sulfinyl-N-[(1R)-2-hydroxy-1-phenylethyl]propanamide
CID 70687323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide?
The IUPAC name of (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide (CID 56624211) is (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide.
What is the SMILES notation for (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide?
The canonical SMILES for (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide is CS(=O)CC[C@@H](CO)NC(=O)[C@@H](CS)Cc1ccccc1.
What is the InChIKey of (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide?
The InChIKey is FXEGLEJKPANBPJ-LOPBJPMSSA-N. The full InChI is InChI=1S/C15H23NO3S2/c1-21(19)8-7-14(10-17)16-15(18)13(11-20)9-12-5-3-2-4-6-12/h2-6,13-14,17,20H,7-11H2,1H3,(H,16,18)/t13-,14+,21?/m1/s1.
What are the key properties of (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide?
(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide has a molecular weight of 329.49 g/mol, XLogP of 1.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 56624211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).