(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid

C9H19NO2S2 — CID 134211967

IUPAC(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
SMILESCC(C)SCCSCC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S2/c1-7(2)14-6-5-13-4-3-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyVMHHJLUREAHXRO-QMMMGPOBSA-N
MW237.39 g/mol
LogP1.66
Rot. Bonds8

About (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid

(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid (PubChem CID 134211967) has the molecular formula C9H19NO2S2 and a molecular weight of 237.39 g/mol. Its IUPAC name is (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
PubChem CID134211967
Molecular FormulaC9H19NO2S2
Molecular Weight237.39 g/mol
Exact Mass237.09
IUPAC Name(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid
SMILESCC(C)SCCSCC[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S2/c1-7(2)14-6-5-13-4-3-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1
InChIKeyVMHHJLUREAHXRO-QMMMGPOBSA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.39
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(3-amino-4-oxopentyl)sulfanylbutanoic acid
CID 159551936
2-amino-4-[3-(3-amino-3-carboxypropyl)sulfanylpropylsulfanyl]butanoic acid
CID 110192936
(2S)-2-amino-4-(4-methylpentylsulfanyl)butanoic acid
CID 134212604
2-amino-4-[2-(carboxymethylsulfanyl)ethylsulfanyl]butanoic acid
CID 11622975
2-amino-4-(3-methylbut-3-enylsulfanyl)butanoic acid
CID 114472697
(2R)-2-amino-4-(hydroxymethylsulfanyl)butanoic acid
CID 87253525
2-amino-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107755865
2-(3-amino-3-carboxypropyl)sulfanylethylazanium chloride
CID 53461459
2-amino-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 60917450
2-amino-4-[2-(2-methylpropoxy)ethylsulfanyl]butanoic acid
CID 106453121
2-[[(3S)-3-amino-3-carboxypropyl]sulfanylmethyl]propanedioic acid
CID 87535505
(2R)-2-amino-4-(3-chloropropylsulfanyl)butanoic acid
CID 87113695

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid?
The IUPAC name of (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid (CID 134211967) is (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid?
The canonical SMILES for (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid is CC(C)SCCSCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid?
The InChIKey is VMHHJLUREAHXRO-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H19NO2S2/c1-7(2)14-6-5-13-4-3-8(10)9(11)12/h7-8H,3-6,10H2,1-2H3,(H,11,12)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid?
(2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid has a molecular weight of 237.39 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(2-propan-2-ylsulfanylethylsulfanyl)butanoic acid is sourced from PubChem (CID 134211967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).