(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid

C7H15NO4S — CID 54312308

IUPAC(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
SMILESCOC(CSC[C@H](N)C(=O)O)OC
InChIInChI=1S/C7H15NO4S/c1-11-6(12-2)4-13-3-5(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeySLSXKCRIVICIOF-YFKPBYRVSA-N
MW209.27 g/mol
LogP-0.25
Rot. Bonds7

About (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid

(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid (PubChem CID 54312308) has the molecular formula C7H15NO4S and a molecular weight of 209.27 g/mol. Its IUPAC name is (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
PubChem CID54312308
Molecular FormulaC7H15NO4S
Molecular Weight209.27 g/mol
Exact Mass209.07
IUPAC Name(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid
SMILESCOC(CSC[C@H](N)C(=O)O)OC
InChIInChI=1S/C7H15NO4S/c1-11-6(12-2)4-13-3-5(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-/m0/s1
InChIKeySLSXKCRIVICIOF-YFKPBYRVSA-N
XLogP-0.25
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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
2-amino-4,4-dimethoxybutanoic acid
CID 20649849
(2S)-2-amino-3-(methylsulfanylmethylsulfanyl)propanoic acid
CID 15000213
2-amino-3-[3-(2-amino-2-carboxyethyl)sulfanyl-2-methoxyiminopropyl]sulfanylpropanoic acid
CID 129098455
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 54372830
ethyl 2-(2,2-dimethoxyethylsulfanyl)acetate
CID 66222156
(2S)-2-amino-3-(2-methylpentylsulfanyl)propanoic acid
CID 107773647
2-amino-3-[(2S)-2-carboxy-2-(diethylamino)ethyl]sulfanylpropanoic acid
CID 57257580
(2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid;2-aminopropanoyl 2-aminopropanoate
CID 161333292
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid (CID 54312308) is (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid is COC(CSC[C@H](N)C(=O)O)OC.
What is the InChIKey of (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid?
The InChIKey is SLSXKCRIVICIOF-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H15NO4S/c1-11-6(12-2)4-13-3-5(8)7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-/m0/s1.
What are the key properties of (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid?
(2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid has a molecular weight of 209.27 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-(2,2-dimethoxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 54312308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).