(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

C11H19NO8S — CID 67513308

IUPAC(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCSCC[C@H](N)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H11NO2S/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-9-3-2-4(6)5(7)8/h2,5,7-10H,1H2;4H,2-3,6H2,1H3,(H,7,8)/t2-,5+;4-/m00/s1
InChIKeyMIHJKLAPLSRHSP-LGASVIGRSA-N
MW325.34 g/mol
LogP-1.26
Rot. Bonds6

About (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one

(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (PubChem CID 67513308) has the molecular formula C11H19NO8S and a molecular weight of 325.34 g/mol. Its IUPAC name is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
PubChem CID67513308
Molecular FormulaC11H19NO8S
Molecular Weight325.34 g/mol
Exact Mass325.08
IUPAC Name(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
SMILESCSCC[C@H](N)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
InChIInChI=1S/C6H8O6.C5H11NO2S/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-9-3-2-4(6)5(7)8/h2,5,7-10H,1H2;4H,2-3,6H2,1H3,(H,7,8)/t2-,5+;4-/m00/s1
InChIKeyMIHJKLAPLSRHSP-LGASVIGRSA-N
XLogP-1.26
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.34
LogP ≤ 5-1.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The IUPAC name of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one (CID 67513308) is (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one.
What is the SMILES notation for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The canonical SMILES for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is CSCC[C@H](N)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.
What is the InChIKey of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
The InChIKey is MIHJKLAPLSRHSP-LGASVIGRSA-N. The full InChI is InChI=1S/C6H8O6.C5H11NO2S/c7-1-2(8)5-3(9)4(10)6(11)12-5;1-9-3-2-4(6)5(7)8/h2,5,7-10H,1H2;4H,2-3,6H2,1H3,(H,7,8)/t2-,5+;4-/m00/s1.
What are the key properties of (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one?
(2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one has a molecular weight of 325.34 g/mol, XLogP of -1.26, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methylsulfanylbutanoic acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one is sourced from PubChem (CID 67513308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).