2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid

C11H17NO3S — CID 64710411

IUPAC2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)SCc1ccco1
InChIInChI=1S/C11H17NO3S/c1-8(6-11(2,12)10(13)14)16-7-9-4-3-5-15-9/h3-5,8H,6-7,12H2,1-2H3,(H,13,14)
InChIKeyAMRUBLPTGTYUTB-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.09
Rot. Bonds6

About 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid

2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid (PubChem CID 64710411) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid
PubChem CID64710411
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid
SMILESCC(CC(C)(N)C(=O)O)SCc1ccco1
InChIInChI=1S/C11H17NO3S/c1-8(6-11(2,12)10(13)14)16-7-9-4-3-5-15-9/h3-5,8H,6-7,12H2,1-2H3,(H,13,14)
InChIKeyAMRUBLPTGTYUTB-UHFFFAOYSA-N
XLogP2.09
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid?
The IUPAC name of 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid (CID 64710411) is 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid.
What is the SMILES notation for 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid?
The canonical SMILES for 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid is CC(CC(C)(N)C(=O)O)SCc1ccco1.
What is the InChIKey of 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid?
The InChIKey is AMRUBLPTGTYUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-8(6-11(2,12)10(13)14)16-7-9-4-3-5-15-9/h3-5,8H,6-7,12H2,1-2H3,(H,13,14).
What are the key properties of 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid?
2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid has a molecular weight of 243.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(furan-2-ylmethylsulfanyl)-2-methylpentanoic acid is sourced from PubChem (CID 64710411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).