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

C15H23NO4S2 — CID 56625140

IUPAC(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
SMILESCS(=O)(=O)CC[C@@H](CO)NC(=O)[C@H](CS)Cc1ccccc1
InChIInChI=1S/C15H23NO4S2/c1-22(19,20)8-7-14(10-17)16-15(18)13(11-21)9-12-5-3-2-4-6-12/h2-6,13-14,17,21H,7-11H2,1H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyZHYPMDANZYQPBV-KBPBESRZSA-N
MW345.49 g/mol
LogP0.69
Rot. Bonds9

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

(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide (PubChem CID 56625140) has the molecular formula C15H23NO4S2 and a molecular weight of 345.49 g/mol. Its IUPAC name is (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
PubChem CID56625140
Molecular FormulaC15H23NO4S2
Molecular Weight345.49 g/mol
Exact Mass345.11
IUPAC Name(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide
SMILESCS(=O)(=O)CC[C@@H](CO)NC(=O)[C@H](CS)Cc1ccccc1
InChIInChI=1S/C15H23NO4S2/c1-22(19,20)8-7-14(10-17)16-15(18)13(11-21)9-12-5-3-2-4-6-12/h2-6,13-14,17,21H,7-11H2,1H3,(H,16,18)/t13-,14-/m0/s1
InChIKeyZHYPMDANZYQPBV-KBPBESRZSA-N
XLogP0.69
TPSA83.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfinylbutan-2-yl]-3-sulfanylpropanamide
CID 56624211
2-amino-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-methylsulfonylbutanamide
CID 107860995
3-[(2-benzyl-3-sulfanylpropanoyl)amino]propane-1-sulfonic acid
CID 15120721
2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]ethanesulfonate
CID 91928799
(2S)-2-[[(2R)-2-benzyl-3-sulfanylpropanoyl]amino]butanedioic acid
CID 88519240
2-(3-methylsulfonylpropylamino)-3-phenylpropan-1-ol
CID 55168818
N-(1,3-dihydroxypropan-2-yl)-3-phenyl-2-sulfanylpropanamide
CID 107031176
2-benzyl-N-(1-hydroxy-4-methylsulfanylbutyl)-3-sulfanylpropanamide
CID 20540839
(2R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(methanesulfonamido)-2-phenylacetamide
CID 10713679
(2S)-3-hydroxy-2-[[2-(sulfanylmethyl)-3-thiophen-3-ylpropanoyl]amino]propanoic acid
CID 90645551
2-[(2-benzyl-3-sulfanylpropanoyl)amino]-2-thiophen-3-ylacetic acid
CID 18793946
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide?
The IUPAC name of (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide (CID 56625140) is (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide.
What is the SMILES notation for (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide?
The canonical SMILES for (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide is CS(=O)(=O)CC[C@@H](CO)NC(=O)[C@H](CS)Cc1ccccc1.
What is the InChIKey of (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide?
The InChIKey is ZHYPMDANZYQPBV-KBPBESRZSA-N. The full InChI is InChI=1S/C15H23NO4S2/c1-22(19,20)8-7-14(10-17)16-15(18)13(11-21)9-12-5-3-2-4-6-12/h2-6,13-14,17,21H,7-11H2,1H3,(H,16,18)/t13-,14-/m0/s1.
What are the key properties of (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide?
(2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide has a molecular weight of 345.49 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzyl-N-[(2S)-1-hydroxy-4-methylsulfonylbutan-2-yl]-3-sulfanylpropanamide is sourced from PubChem (CID 56625140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).