cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate

C9H15NO2S — CID 139939163

IUPACcyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OC1CC=CCC1
InChIInChI=1S/C9H15NO2S/c10-8(6-13)9(11)12-7-4-2-1-3-5-7/h1-2,7-8,13H,3-6,10H2/t7?,8-/m0/s1
InChIKeyKZZVPLOAZPOZLX-MQWKRIRWSA-N
MW201.29 g/mol
LogP0.90
Rot. Bonds3

About cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate

cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 139939163) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Namecyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID139939163
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Namecyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate
SMILESN[C@@H](CS)C(=O)OC1CC=CCC1
InChIInChI=1S/C9H15NO2S/c10-8(6-13)9(11)12-7-4-2-1-3-5-7/h1-2,7-8,13H,3-6,10H2/t7?,8-/m0/s1
InChIKeyKZZVPLOAZPOZLX-MQWKRIRWSA-N
XLogP0.90
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diamino-7-[(3Z)-cyclooct-3-en-1-yl]oxy-7-oxoheptanoic acid
CID 177126650
(4-methylcyclohexyl) 2-amino-3-sulfanylpropanoate
CID 61278027
2-amino-1-cyclooct-3-en-1-yloxy-3-sulfanylpropan-1-ol
CID 163740188
cyclopentyl 2-amino-3-hydroxypropanoate
CID 61279213
(2S)-2-amino-8-[(4E)-cyclooct-4-en-1-yl]oxy-8-oxooctanoic acid
CID 148790368
cyclopent-3-en-1-yl 2-hydroxypropanoate
CID 22150875
cyclohexyl 2,4-diamino-4-oxobutanoate
CID 22005850
cyclopentyl 2-aminobutanoate;hydrochloride
CID 175315314
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
cyclopentyl 2-aminopentanoate
CID 61278203
dicyclohexyl 2-aminobutanedioate chloride
CID 53312802
cycloheptyl (2R)-2-amino-4-methylpentanoate
CID 78976122

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate (CID 139939163) is cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate is N[C@@H](CS)C(=O)OC1CC=CCC1.
What is the InChIKey of cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is KZZVPLOAZPOZLX-MQWKRIRWSA-N. The full InChI is InChI=1S/C9H15NO2S/c10-8(6-13)9(11)12-7-4-2-1-3-5-7/h1-2,7-8,13H,3-6,10H2/t7?,8-/m0/s1.
What are the key properties of cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate?
cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 201.29 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 139939163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).