2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid

C15H21NO4S — CID 60982880

IUPAC2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
SMILESCC(C)CNC(=O)CS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11(2)9-16-14(17)10-21(20)13(15(18)19)8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZZXCELJJAFMLLB-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.20
Rot. Bonds8

About 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid

2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid (PubChem CID 60982880) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
PubChem CID60982880
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
SMILESCC(C)CNC(=O)CS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11(2)9-16-14(17)10-21(20)13(15(18)19)8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyZZXCELJJAFMLLB-UHFFFAOYSA-N
XLogP1.20
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid (CID 60982880) is 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid is CC(C)CNC(=O)CS(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
The InChIKey is ZZXCELJJAFMLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)9-16-14(17)10-21(20)13(15(18)19)8-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 60982880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).