(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal

C13H19NO2S — CID 22841174

IUPAC(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal
SMILESCN[C@H](C=O)[C@H](O)C(C)CSc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-10(13(16)12(8-15)14-2)9-17-11-6-4-3-5-7-11/h3-8,10,12-14,16H,9H2,1-2H3/t10?,12-,13-/m1/s1
InChIKeyZVZRVIPUIDNJLZ-SKVSWLLESA-N
MW253.37 g/mol
LogP1.56
Rot. Bonds7

About (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal

(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal (PubChem CID 22841174) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal
PubChem CID22841174
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal
SMILESCN[C@H](C=O)[C@H](O)C(C)CSc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-10(13(16)12(8-15)14-2)9-17-11-6-4-3-5-7-11/h3-8,10,12-14,16H,9H2,1-2H3/t10?,12-,13-/m1/s1
InChIKeyZVZRVIPUIDNJLZ-SKVSWLLESA-N
XLogP1.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-oxo-3-phenylsulfanylpropan-2-yl) acetate
CID 54446196
(3R,4S)-2,4-dimethyl-5-phenylsulfanylpent-1-en-3-ol
CID 101089327
N,3-dimethyl-1-phenylsulfanylbut-3-en-2-amine
CID 79177509
3-methyl-1-phenylsulfanylpentan-2-ol
CID 79444974
2-phenylsulfanyl-1-(4-propan-2-ylphenyl)ethanol
CID 60981441
2-methyl-N-[2-(methylamino)propyl]-3-phenylsulfanylpropanamide;hydrochloride
CID 120830198
N-methylmethanamine;4-phenylsulfanylbutane-1,3-diamine
CID 66723752
2-hydroxy-3-phenylsulfanylpropanoic acid
CID 14591356
S-phenyl 3-hydroxy-4-methyl-2-(phenylsulfanylmethyl)pentanethioate
CID 102028171
1-phenylsulfanyl-3-(4-propan-2-ylanilino)propan-2-ol
CID 2725826
(3R)-N,N-dimethyl-3-(methylamino)-4-phenylsulfanylbutanamide
CID 70921622
methyl (Z,4S)-4-methyl-5-phenylsulfanylpent-2-enoate
CID 11139120

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal?
The IUPAC name of (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal (CID 22841174) is (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal.
What is the SMILES notation for (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal?
The canonical SMILES for (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal is CN[C@H](C=O)[C@H](O)C(C)CSc1ccccc1.
What is the InChIKey of (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal?
The InChIKey is ZVZRVIPUIDNJLZ-SKVSWLLESA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10(13(16)12(8-15)14-2)9-17-11-6-4-3-5-7-11/h3-8,10,12-14,16H,9H2,1-2H3/t10?,12-,13-/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal?
(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal has a molecular weight of 253.37 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal is sourced from PubChem (CID 22841174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).