(2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid

C8H15NO2S — CID 23618389

IUPAC(2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid
SMILESCC(C)=CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h3,7,9,12H,4-5H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyPGSOFWOYBQXDSO-ZETCQYMHSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds5

About (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid

(2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid (PubChem CID 23618389) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid
PubChem CID23618389
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid
SMILESCC(C)=CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h3,7,9,12H,4-5H2,1-2H3,(H,10,11)/t7-/m0/s1
InChIKeyPGSOFWOYBQXDSO-ZETCQYMHSA-N
XLogP0.93
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid (CID 23618389) is (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid is CC(C)=CCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid?
The InChIKey is PGSOFWOYBQXDSO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h3,7,9,12H,4-5H2,1-2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid?
(2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylbut-2-enylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 23618389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).