(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid

C5H11NO2S2 — CID 15000213

IUPAC(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
SMILESCSCSC[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S2/c1-9-3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
InChIKeyVHYPETWOECSQQP-SCSAIBSYSA-N
MW181.28 g/mol
LogP0.45
Rot. Bonds5

About (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid

(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid (PubChem CID 15000213) has the molecular formula C5H11NO2S2 and a molecular weight of 181.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
PubChem CID15000213
Molecular FormulaC5H11NO2S2
Molecular Weight181.28 g/mol
Exact Mass181.02
IUPAC Name(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
SMILESCSCSC[C@@H](N)C(=O)O
InChIInChI=1S/C5H11NO2S2/c1-9-3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1
InChIKeyVHYPETWOECSQQP-SCSAIBSYSA-N
XLogP0.45
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
diethylboranyl (2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoate
CID 99773101
3-amino-4-methylsulfanylbutan-2-one
CID 20644498
(2R)-2-(15N)azanyl-4-methylsulfanylbutanoic acid
CID 150150636
(2S)-2-amino-4-methylsulfanylbutanoic acid
CID 6137
(2S)-2-(15N)azanyl-4-(113C)methylsulfanylbutanoic acid
CID 131708710
2-amino-4-methylsulfanylbutanoic acid
CID 876
2-amino-4-(113C)methylsulfanylbutanoic acid
CID 15556496
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
CID 54312308
butyl N-[(2R)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoyl]carbamate
CID 88633767
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid (CID 15000213) is (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid is CSCSC[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid?
The InChIKey is VHYPETWOECSQQP-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H11NO2S2/c1-9-3-10-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1.
What are the key properties of (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid has a molecular weight of 181.28 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 15000213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).