2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid

C22H24ClNO4S — CID 142039200

IUPAC2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid
SMILESCC(=O)N(CC(CSc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)C(=O)C(C)C
InChIInChI=1S/C22H24ClNO4S/c1-14(2)21(26)24(15(3)25)12-18(22(27)28)13-29-20-10-6-17(7-11-20)16-4-8-19(23)9-5-16/h4-11,14,18H,12-13H2,1-3H3,(H,27,28)
InChIKeyQOXVGDYDUSHOGZ-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.83
Rot. Bonds8

About 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid

2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid (PubChem CID 142039200) has the molecular formula C22H24ClNO4S and a molecular weight of 433.96 g/mol. Its IUPAC name is 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid
PubChem CID142039200
Molecular FormulaC22H24ClNO4S
Molecular Weight433.96 g/mol
Exact Mass433.11
IUPAC Name2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid
SMILESCC(=O)N(CC(CSc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)C(=O)C(C)C
InChIInChI=1S/C22H24ClNO4S/c1-14(2)21(26)24(15(3)25)12-18(22(27)28)13-29-20-10-6-17(7-11-20)16-4-8-19(23)9-5-16/h4-11,14,18H,12-13H2,1-3H3,(H,27,28)
InChIKeyQOXVGDYDUSHOGZ-UHFFFAOYSA-N
XLogP4.83
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid (CID 142039200) is 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid is CC(=O)N(CC(CSc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)O)C(=O)C(C)C.
What is the InChIKey of 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid?
The InChIKey is QOXVGDYDUSHOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO4S/c1-14(2)21(26)24(15(3)25)12-18(22(27)28)13-29-20-10-6-17(7-11-20)16-4-8-19(23)9-5-16/h4-11,14,18H,12-13H2,1-3H3,(H,27,28).
What are the key properties of 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid?
2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid has a molecular weight of 433.96 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[acetyl(2-methylpropanoyl)amino]methyl]-3-[4-(4-chlorophenyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 142039200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).