(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid

C11H20N2O3S — CID 104892283

IUPAC(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)C1CNC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7(8-5-12-6-8)10(14)13-9(11(15)16)3-4-17-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7?,9-/m0/s1
InChIKeyGVUNUTPYWVMYQI-NETXQHHPSA-N
MW260.36 g/mol
LogP0.16
Rot. Bonds7

About (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid

(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 104892283) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID104892283
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NC(=O)C(C)C1CNC1)C(=O)O
InChIInChI=1S/C11H20N2O3S/c1-7(8-5-12-6-8)10(14)13-9(11(15)16)3-4-17-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7?,9-/m0/s1
InChIKeyGVUNUTPYWVMYQI-NETXQHHPSA-N
XLogP0.16
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid (CID 104892283) is (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@H](NC(=O)C(C)C1CNC1)C(=O)O.
What is the InChIKey of (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is GVUNUTPYWVMYQI-NETXQHHPSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-7(8-5-12-6-8)10(14)13-9(11(15)16)3-4-17-2/h7-9,12H,3-6H2,1-2H3,(H,13,14)(H,15,16)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid?
(2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 260.36 g/mol, XLogP of 0.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(azetidin-3-yl)propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104892283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).