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

C8H15NO2S — CID 141061512

IUPAC(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
SMILESC=C(C)CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h7,9,12H,1,3-5H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyJYXWCRAIMLTJSS-ZETCQYMHSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds6

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

(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid (PubChem CID 141061512) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
PubChem CID141061512
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid
SMILESC=C(C)CCN[C@@H](CS)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h7,9,12H,1,3-5H2,2H3,(H,10,11)/t7-/m0/s1
InChIKeyJYXWCRAIMLTJSS-ZETCQYMHSA-N
XLogP0.93
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
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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Related Compounds

(2R)-2-[2-(diaminomethylideneamino)ethylamino]-3-sulfanylpropanoic acid
CID 87452951
(2S)-2-(nonylamino)-3-sulfanylpropanoic acid
CID 135373067
(2R)-2-(2-hydroxysulfanylethylamino)-3-sulfanylpropanoic acid
CID 90146033
2-(2-boronoethylamino)-3-sulfanylpropanoic acid
CID 22726445
3-sulfanyl-2-(2-sulfoethylamino)propanoic acid
CID 155167279
2-cyclopropyl-2-(3-methylbut-3-enylamino)acetic acid
CID 114473160
2-[[(1-carboxy-2-sulfanylethyl)amino]methyl]propanedioic acid
CID 87237898
(2S)-2-acetamido-3-sulfanylpropanoic acid;bis((2R)-2-acetamido-3-sulfanylpropanoic acid)
CID 87596071
(2S)-2-(2-methylpropylamino)-3-sulfanylpropanoic acid;hydrochloride
CID 87312397
(2S)-2-(prop-2-enylamino)-3-sulfanylpropanoic acid
CID 87666603
3-methoxy-2-[2-(2-methylprop-2-enoxy)ethylamino]propanoic acid
CID 103268606
2-acetamido-3-sulfanylpropanoic acid;azane
CID 14369897

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid?
The IUPAC name of (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid (CID 141061512) is (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid is C=C(C)CCN[C@@H](CS)C(=O)O.
What is the InChIKey of (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid?
The InChIKey is JYXWCRAIMLTJSS-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-6(2)3-4-9-7(5-12)8(10)11/h7,9,12H,1,3-5H2,2H3,(H,10,11)/t7-/m0/s1.
What are the key properties of (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid?
(2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3-methylbut-3-enylamino)-3-sulfanylpropanoic acid is sourced from PubChem (CID 141061512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).