furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate

C9H13NO3S — CID 90119470

IUPACfuran-2-yl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)Oc1ccco1
InChIInChI=1S/C9H13NO3S/c1-14-6-4-7(10)9(11)13-8-3-2-5-12-8/h2-3,5,7H,4,6,10H2,1H3/t7-/m0/s1
InChIKeyXTBOPWVRIGEXFK-ZETCQYMHSA-N
MW215.27 g/mol
LogP1.27
Rot. Bonds5

About furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate

furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate (PubChem CID 90119470) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namefuran-2-yl (2S)-2-amino-4-methylsulfanylbutanoate
PubChem CID90119470
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Namefuran-2-yl (2S)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@H](N)C(=O)Oc1ccco1
InChIInChI=1S/C9H13NO3S/c1-14-6-4-7(10)9(11)13-8-3-2-5-12-8/h2-3,5,7H,4,6,10H2,1H3/t7-/m0/s1
InChIKeyXTBOPWVRIGEXFK-ZETCQYMHSA-N
XLogP1.27
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate (CID 90119470) is furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate is CSCC[C@H](N)C(=O)Oc1ccco1.
What is the InChIKey of furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is XTBOPWVRIGEXFK-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-14-6-4-7(10)9(11)13-8-3-2-5-12-8/h2-3,5,7H,4,6,10H2,1H3/t7-/m0/s1.
What are the key properties of furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate?
furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 215.27 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl (2S)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 90119470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).