(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid

C8H15NO2S — CID 13127849

IUPAC(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
SMILESC=CCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-4-5-12-8(2,3)6(9)7(10)11/h4,6H,1,5,9H2,2-3H3,(H,10,11)/t6-/m0/s1
InChIKeyPESPDFRKSAGSLL-LURJTMIESA-N
MW189.28 g/mol
LogP1.10
Rot. Bonds5

About (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid (PubChem CID 13127849) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
PubChem CID13127849
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
SMILESC=CCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C8H15NO2S/c1-4-5-12-8(2,3)6(9)7(10)11/h4,6H,1,5,9H2,2-3H3,(H,10,11)/t6-/m0/s1
InChIKeyPESPDFRKSAGSLL-LURJTMIESA-N
XLogP1.10
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
2-amino-3-[[(1R)-1-amino-1-carboxy-2-methylpropan-2-yl]disulfanyl]-3-methylbutanoic acid
CID 54200597
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(2R)-2-amino-3-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264
(2S)-2-amino-3-(3-hydroxy-3-methylbutyl)sulfanyl-3-methylbutanoic acid
CID 106443558
(2S)-2-amino-3-methyl-3-(3,3,3-trifluoropropylsulfanyl)butanoic acid
CID 106443087
(2R)-2-amino-3-[2-(dimethylamino)-2-oxoethyl]sulfanyl-3-methylbutanoic acid
CID 106442600
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
(2R)-2-amino-3-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid (CID 13127849) is (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid is C=CCSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid?
The InChIKey is PESPDFRKSAGSLL-LURJTMIESA-N. The full InChI is InChI=1S/C8H15NO2S/c1-4-5-12-8(2,3)6(9)7(10)11/h4,6H,1,5,9H2,2-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid has a molecular weight of 189.28 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid is sourced from PubChem (CID 13127849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).