(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal

C9H19NO2S — CID 173362390

IUPAC(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
SMILESCCSC[C@@H](C)C(O)[C@@H](C=O)NC
InChIInChI=1S/C9H19NO2S/c1-4-13-6-7(2)9(12)8(5-11)10-3/h5,7-10,12H,4,6H2,1-3H3/t7-,8-,9?/m1/s1
InChIKeyUWNUTVFVAPVVPH-ZAZKALAHSA-N
MW205.32 g/mol
LogP0.52
Rot. Bonds7

About (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal

(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal (PubChem CID 173362390) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal.

Molecular Properties

Compound Name(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
PubChem CID173362390
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal
SMILESCCSC[C@@H](C)C(O)[C@@H](C=O)NC
InChIInChI=1S/C9H19NO2S/c1-4-13-6-7(2)9(12)8(5-11)10-3/h5,7-10,12H,4,6H2,1-3H3/t7-,8-,9?/m1/s1
InChIKeyUWNUTVFVAPVVPH-ZAZKALAHSA-N
XLogP0.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 50.52
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

(2S,3R)-3-hydroxy-4-methyl-2-(methylamino)-5-phenylsulfanylpentanal
CID 22841174
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
(2S)-1-ethylsulfanylpropan-2-ol
CID 10866320
4-ethylsulfanyl-2,3-dimethylbutan-1-ol
CID 142075292
(1-ethylsulfanyl-3-oxopropan-2-yl) acetate
CID 57293640
1-(1-ethylsulfanylpropan-2-yl)-3-methylurea
CID 115661079
O-[(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(methylamino)-6-oxohexyl] carbamothioate
CID 87118621
(3-methyl-1-oxopentan-2-yl)carbamic acid
CID 22368838
1-ethylsulfanyl-3-(propylamino)propan-2-ol
CID 43166422
2-[(1S)-1-hydroxy-2-methylpropyl]hexanal
CID 91360122
N-(3-methyl-1-oxopentan-2-yl)propanamide
CID 19592258
(3S)-3-hydroxy-3-(methylamino)propanal
CID 174657430

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
The IUPAC name of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal (CID 173362390) is (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal.
What is the SMILES notation for (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
The canonical SMILES for (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal is CCSC[C@@H](C)C(O)[C@@H](C=O)NC.
What is the InChIKey of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
The InChIKey is UWNUTVFVAPVVPH-ZAZKALAHSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-13-6-7(2)9(12)8(5-11)10-3/h5,7-10,12H,4,6H2,1-3H3/t7-,8-,9?/m1/s1.
What are the key properties of (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal?
(2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal has a molecular weight of 205.32 g/mol, XLogP of 0.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-5-ethylsulfanyl-3-hydroxy-4-methyl-2-(methylamino)pentanal is sourced from PubChem (CID 173362390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).