(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid

C11H15NO5S — CID 106443196

IUPAC(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(=O)c(O)co1)[C@@H](N)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-11(2,9(12)10(15)16)18-5-6-3-7(13)8(14)4-17-6/h3-4,9,14H,5,12H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeySYQQPCRCSIPMRW-VIFPVBQESA-N
MW273.31 g/mol
LogP0.77
Rot. Bonds5

About (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid

(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid (PubChem CID 106443196) has the molecular formula C11H15NO5S and a molecular weight of 273.31 g/mol. Its IUPAC name is (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid
PubChem CID106443196
Molecular FormulaC11H15NO5S
Molecular Weight273.31 g/mol
Exact Mass273.07
IUPAC Name(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid
SMILESCC(C)(SCc1cc(=O)c(O)co1)[C@@H](N)C(=O)O
InChIInChI=1S/C11H15NO5S/c1-11(2,9(12)10(15)16)18-5-6-3-7(13)8(14)4-17-6/h3-4,9,14H,5,12H2,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeySYQQPCRCSIPMRW-VIFPVBQESA-N
XLogP0.77
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid (CID 106443196) is (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid is CC(C)(SCc1cc(=O)c(O)co1)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid?
The InChIKey is SYQQPCRCSIPMRW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15NO5S/c1-11(2,9(12)10(15)16)18-5-6-3-7(13)8(14)4-17-6/h3-4,9,14H,5,12H2,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid?
(2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid has a molecular weight of 273.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(5-hydroxy-4-oxopyran-2-yl)methylsulfanyl]-3-methylbutanoic acid is sourced from PubChem (CID 106443196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).