2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate

C22H23ClNO6S- — CID 4055407

IUPAC2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate
SMILESCOc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)[O-])c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H24ClNO6S/c1-13(25)24-17(22(27)28)12-31-21(14-4-7-16(23)8-5-14)11-18(26)15-6-9-19(29-2)20(10-15)30-3/h4-10,17,21H,11-12H2,1-3H3,(H,24,25)(H,27,28)/p-1
InChIKeyNXSBVCGZBRRWPU-UHFFFAOYSA-M
MW464.95 g/mol
LogP2.66
Rot. Bonds11

About 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate

2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate (PubChem CID 4055407) has the molecular formula C22H23ClNO6S- and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate
PubChem CID4055407
Molecular FormulaC22H23ClNO6S-
Molecular Weight464.95 g/mol
Exact Mass464.09
IUPAC Name2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate
SMILESCOc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)[O-])c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C22H24ClNO6S/c1-13(25)24-17(22(27)28)12-31-21(14-4-7-16(23)8-5-14)11-18(26)15-6-9-19(29-2)20(10-15)30-3/h4-10,17,21H,11-12H2,1-3H3,(H,24,25)(H,27,28)/p-1
InChIKeyNXSBVCGZBRRWPU-UHFFFAOYSA-M
XLogP2.66
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid
CID 7024586
(3S)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 27017702
2-acetamido-3-[3-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)-3-oxopropyl]sulfanylpropanoic acid
CID 118657246
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 4737753
(3S)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-(4-methylphenyl)propan-1-one
CID 27046711
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-methylanilino)propan-1-one
CID 132591655
(3R)-3-(4-chlorophenyl)-3-(2,5-dimethoxyphenyl)sulfanyl-1-phenylpropan-1-one
CID 40542764
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)propan-1-one
CID 132591657
1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-(4-nitroanilino)propan-1-one
CID 132591658
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,4-dimethoxy-N-methylbenzamide
CID 31827609
4-chloro-N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]benzamide
CID 90613299

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate?
The IUPAC name of 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate (CID 4055407) is 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate.
What is the SMILES notation for 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate?
The canonical SMILES for 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate is COc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)[O-])c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate?
The InChIKey is NXSBVCGZBRRWPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24ClNO6S/c1-13(25)24-17(22(27)28)12-31-21(14-4-7-16(23)8-5-14)11-18(26)15-6-9-19(29-2)20(10-15)30-3/h4-10,17,21H,11-12H2,1-3H3,(H,24,25)(H,27,28)/p-1.
What are the key properties of 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate?
2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate has a molecular weight of 464.95 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[1-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3-oxopropyl]sulfanylpropanoate is sourced from PubChem (CID 4055407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).