(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile

C10H18N2O3S — CID 150370198

IUPAC(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile
SMILESCOC(OC)C(C#N)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C10H18N2O3S/c1-14-10(15-2)7(6-11)9(13)8(12)4-5-16-3/h7-8,10H,4-5,12H2,1-3H3/t7?,8-/m0/s1
InChIKeyGXOJZGZWAKSYDR-MQWKRIRWSA-N
MW246.33 g/mol
LogP0.39
Rot. Bonds8

About (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile

(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile (PubChem CID 150370198) has the molecular formula C10H18N2O3S and a molecular weight of 246.33 g/mol. Its IUPAC name is (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile.

Molecular Properties

Compound Name(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile
PubChem CID150370198
Molecular FormulaC10H18N2O3S
Molecular Weight246.33 g/mol
Exact Mass246.10
IUPAC Name(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile
SMILESCOC(OC)C(C#N)C(=O)[C@@H](N)CCSC
InChIInChI=1S/C10H18N2O3S/c1-14-10(15-2)7(6-11)9(13)8(12)4-5-16-3/h7-8,10H,4-5,12H2,1-3H3/t7?,8-/m0/s1
InChIKeyGXOJZGZWAKSYDR-MQWKRIRWSA-N
XLogP0.39
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.33
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-(cyanomethyl)-4-methylsulfanylbutanamide
CID 61252327
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
4-amino-2-methyl-6-methylsulfanylhexan-3-one;ethane
CID 142239470
methyl (2S)-2-amino-4-methylsulfanylbutanoate;platinum(2+);dichloride
CID 138397899
(2S)-2-amino-N-cyano-4-methylsulfanylbutanamide
CID 79193616
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
2-amino-4-methylsulfanylbutanoic acid;sulfane;hydrate
CID 174389151
(4S)-4-amino-2,2-dimethyl-6-methylsulfanyl-3-oxohexanenitrile
CID 151936655
2-amino-4-methylsulfanylbutanoic acid
CID 876
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile?
The IUPAC name of (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile (CID 150370198) is (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile.
What is the SMILES notation for (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile?
The canonical SMILES for (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile is COC(OC)C(C#N)C(=O)[C@@H](N)CCSC.
What is the InChIKey of (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile?
The InChIKey is GXOJZGZWAKSYDR-MQWKRIRWSA-N. The full InChI is InChI=1S/C10H18N2O3S/c1-14-10(15-2)7(6-11)9(13)8(12)4-5-16-3/h7-8,10H,4-5,12H2,1-3H3/t7?,8-/m0/s1.
What are the key properties of (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile?
(4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile has a molecular weight of 246.33 g/mol, XLogP of 0.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-2-(dimethoxymethyl)-6-methylsulfanyl-3-oxohexanenitrile is sourced from PubChem (CID 150370198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).