methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate

C15H21NO4S — CID 25000332

IUPACmethyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate
SMILESCOC(=O)CCC[C@@](O)(CSc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C15H21NO4S/c1-11-5-7-12(8-6-11)21-10-15(19,14(16)18)9-3-4-13(17)20-2/h5-8,19H,3-4,9-10H2,1-2H3,(H2,16,18)/t15-/m1/s1
InChIKeyQYAYJKJHXGFVFZ-OAHLLOKOSA-N
MW311.40 g/mol
LogP1.65
Rot. Bonds8

About methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate

methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate (PubChem CID 25000332) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate.

Molecular Properties

Compound Namemethyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate
PubChem CID25000332
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Namemethyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate
SMILESCOC(=O)CCC[C@@](O)(CSc1ccc(C)cc1)C(N)=O
InChIInChI=1S/C15H21NO4S/c1-11-5-7-12(8-6-11)21-10-15(19,14(16)18)9-3-4-13(17)20-2/h5-8,19H,3-4,9-10H2,1-2H3,(H2,16,18)/t15-/m1/s1
InChIKeyQYAYJKJHXGFVFZ-OAHLLOKOSA-N
XLogP1.65
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-2-[(1R)-1-(4-methylphenyl)sulfanylethyl]pentanamide
CID 9970218
(2S)-2-hydroxy-2-[(1S)-1-(4-methylphenyl)sulfanylethyl]pentanamide
CID 10084348
methyl (5S)-5-cyano-5-hydroxy-6-[(R)-(4-methylphenyl)sulfinyl]hexanoate
CID 25000331
dimethyl (2S)-2-hydroxy-2-[(4-methylphenyl)sulfanylmethyl]hexanedioate
CID 25000677
methyl (5S)-5-cyano-5-hydroxy-6-(4-methylphenyl)sulfinylhexanoate
CID 101867664
methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfinylmethyl]-6-oxohexanoate
CID 101867665

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate?
The IUPAC name of methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate (CID 25000332) is methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate.
What is the SMILES notation for methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate?
The canonical SMILES for methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate is COC(=O)CCC[C@@](O)(CSc1ccc(C)cc1)C(N)=O.
What is the InChIKey of methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate?
The InChIKey is QYAYJKJHXGFVFZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11-5-7-12(8-6-11)21-10-15(19,14(16)18)9-3-4-13(17)20-2/h5-8,19H,3-4,9-10H2,1-2H3,(H2,16,18)/t15-/m1/s1.
What are the key properties of methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate?
methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate has a molecular weight of 311.40 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-6-amino-5-hydroxy-5-[(4-methylphenyl)sulfanylmethyl]-6-oxohexanoate is sourced from PubChem (CID 25000332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).