(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid

C9H17NO2S — CID 106443511

IUPAC(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
SMILESC=CCCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-4-5-6-13-9(2,3)7(10)8(11)12/h4,7H,1,5-6,10H2,2-3H3,(H,11,12)/t7-/m0/s1
InChIKeyMYKVKEUZSOKEPY-ZETCQYMHSA-N
MW203.31 g/mol
LogP1.49
Rot. Bonds6

About (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid

(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid (PubChem CID 106443511) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
PubChem CID106443511
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC Name(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
SMILESC=CCCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C9H17NO2S/c1-4-5-6-13-9(2,3)7(10)8(11)12/h4,7H,1,5-6,10H2,2-3H3,(H,11,12)/t7-/m0/s1
InChIKeyMYKVKEUZSOKEPY-ZETCQYMHSA-N
XLogP1.49
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-3-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
CID 106442632
(2R)-2-amino-3-(3-hydroxypropylsulfanyl)-3-methylbutanoic acid
CID 106442193
(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-methyl-3-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 106442436
(2S)-2-amino-3-(6-hydroxyhexylsulfanyl)-3-methylbutanoic acid
CID 106443145
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
CID 106443598
(2S)-2-amino-3-[[(2S)-2-amino-2-carboxyethyl]disulfanyl]-3-methylbutanoic acid
CID 98005352
(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-(cyanomethylsulfanyl)-3-methylbutanoic acid
CID 106442264

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid (CID 106443511) is (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid is C=CCCSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid?
The InChIKey is MYKVKEUZSOKEPY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-4-5-6-13-9(2,3)7(10)8(11)12/h4,7H,1,5-6,10H2,2-3H3,(H,11,12)/t7-/m0/s1.
What are the key properties of (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid?
(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid has a molecular weight of 203.31 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid is sourced from PubChem (CID 106443511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).