(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid

C9H17NO4S — CID 118169315

IUPAC(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSC[C@@H]1CC[C@H](CO)O1)C(=O)O
InChIInChI=1S/C9H17NO4S/c10-8(9(12)13)5-15-4-7-2-1-6(3-11)14-7/h6-8,11H,1-5,10H2,(H,12,13)/t6-,7+,8+/m1/s1
InChIKeyWDDGBMDBXMISRQ-CSMHCCOUSA-N
MW235.30 g/mol
LogP-0.33
Rot. Bonds6

About (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid

(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid (PubChem CID 118169315) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
PubChem CID118169315
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Name(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
SMILESN[C@@H](CSC[C@@H]1CC[C@H](CO)O1)C(=O)O
InChIInChI=1S/C9H17NO4S/c10-8(9(12)13)5-15-4-7-2-1-6(3-11)14-7/h6-8,11H,1-5,10H2,(H,12,13)/t6-,7+,8+/m1/s1
InChIKeyWDDGBMDBXMISRQ-CSMHCCOUSA-N
XLogP-0.33
TPSA92.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid with MolForge

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Related Compounds

(2R)-2-amino-3-[[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169300
(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169303
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
CID 107773580
(2R)-2-acetamido-3-[[5-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 122630814
(2R)-2-amino-3-[(2-oxo-1,3-oxazolidin-5-yl)methylsulfanyl]propanoic acid
CID 58071240
[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methanol
CID 12886254
(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
CID 154662210
(2S)-2-amino-3-[(4-methylmorpholin-2-yl)methylsulfanyl]propanoic acid
CID 107773505
(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,40R,42R,45S,47S,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
CID 166509525
(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,16S,18R,21S,23R,26S,28R,31S,33S,36S,38R,40R,42R,44R,46R,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
CID 90716838
(2S)-2-amino-3-[[(1S,3S,6S,8S,11S,13R,16S,18R,21S,23R,26S,28R,31S,33S,36R,38R,44R,48R)-30-[[(2S)-2-amino-2-carboxyethyl]sulfanylmethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-5,15,20,25,35-pentakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-10-yl]methylsulfanyl]propanoic acid
CID 146366544
ethane-1,2-diamine;[5-(hydroxymethyl)oxolan-2-yl]methanol
CID 174792194

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid (CID 118169315) is (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid is N[C@@H](CSC[C@@H]1CC[C@H](CO)O1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid?
The InChIKey is WDDGBMDBXMISRQ-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H17NO4S/c10-8(9(12)13)5-15-4-7-2-1-6(3-11)14-7/h6-8,11H,1-5,10H2,(H,12,13)/t6-,7+,8+/m1/s1.
What are the key properties of (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid has a molecular weight of 235.30 g/mol, XLogP of -0.33, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 118169315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).