(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid

C9H19NO2S2 — CID 106442632

IUPAC(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
SMILESCCSCCSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S2/c1-4-13-5-6-14-9(2,3)7(10)8(11)12/h7H,4-6,10H2,1-3H3,(H,11,12)/t7-/m1/s1
InChIKeySWAQSUURDXGUQJ-SSDOTTSWSA-N
MW237.39 g/mol
LogP1.66
Rot. Bonds7

About (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid

(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid (PubChem CID 106442632) has the molecular formula C9H19NO2S2 and a molecular weight of 237.39 g/mol. Its IUPAC name is (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
PubChem CID106442632
Molecular FormulaC9H19NO2S2
Molecular Weight237.39 g/mol
Exact Mass237.09
IUPAC Name(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid
SMILESCCSCCSC(C)(C)[C@H](N)C(=O)O
InChIInChI=1S/C9H19NO2S2/c1-4-13-5-6-14-9(2,3)7(10)8(11)12/h7H,4-6,10H2,1-3H3,(H,11,12)/t7-/m1/s1
InChIKeySWAQSUURDXGUQJ-SSDOTTSWSA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

(2S)-2-amino-3-but-3-enylsulfanyl-3-methylbutanoic acid
CID 106443511
(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
(2S)-2-amino-3-(2-carboxy-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 106443556
(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-prop-2-enylsulfanylbutanoic acid
CID 13127849
(2S)-2-amino-3-methyl-3-pent-4-ynylsulfanylbutanoic acid
CID 106443598
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
(2R)-2-amino-3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-3-methylbutanoic acid
CID 114189214

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid?
The IUPAC name of (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid (CID 106442632) is (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid is CCSCCSC(C)(C)[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid?
The InChIKey is SWAQSUURDXGUQJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H19NO2S2/c1-4-13-5-6-14-9(2,3)7(10)8(11)12/h7H,4-6,10H2,1-3H3,(H,11,12)/t7-/m1/s1.
What are the key properties of (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid?
(2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid has a molecular weight of 237.39 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2-ethylsulfanylethylsulfanyl)-3-methylbutanoic acid is sourced from PubChem (CID 106442632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).