2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid

C19H21NO5S — CID 4055211

IUPAC2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C19H21NO5S/c1-12-5-7-14(8-6-12)18(10-16(22)17-4-3-9-25-17)26-11-15(19(23)24)20-13(2)21/h3-9,15,18H,10-11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyBRJQWYCYACSFKM-UHFFFAOYSA-N
MW375.45 g/mol
LogP3.22
Rot. Bonds9

About 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid

2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 4055211) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
PubChem CID4055211
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O
InChIInChI=1S/C19H21NO5S/c1-12-5-7-14(8-6-12)18(10-16(22)17-4-3-9-25-17)26-11-15(19(23)24)20-13(2)21/h3-9,15,18H,10-11H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyBRJQWYCYACSFKM-UHFFFAOYSA-N
XLogP3.22
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
(2R)-2-acetamido-3-[(1S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-oxopropyl]sulfanylpropanoic acid
CID 7024586
(2R)-2-acetamido-3-(1-phenylpropan-2-ylsulfanyl)propanoic acid
CID 118063122
1-(furan-2-yl)-3-(4-methylphenyl)-3-thiophen-2-ylpropan-1-one
CID 23824722
(3S)-1-(furan-2-yl)-3-(furan-2-ylmethylsulfanyl)-3-(4-hydroxyphenyl)propan-1-one
CID 2354028
(3S)-3-(4-fluorophenyl)-1-(furan-2-yl)-3-(2-hydroxyethylsulfanyl)propan-1-one
CID 2147379
(2S)-2-acetamido-3-(4-methylbenzoyl)sulfanylpropanoic acid
CID 164664938
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 4737753
(2R)-3-(2-hydroxy-1-phenylethyl)sulfanyl-2-[(2,2,2-trideuterioacetyl)amino]propanoic acid
CID 46780010
(3S)-3-(3,4-dimethoxyphenyl)-1-(furan-2-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 1184773
2-acetamido-3-(benzyldisulfanyl)propanoic acid
CID 175403676

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid (CID 4055211) is 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid is CC(=O)NC(CSC(CC(=O)c1ccco1)c1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid?
The InChIKey is BRJQWYCYACSFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-12-5-7-14(8-6-12)18(10-16(22)17-4-3-9-25-17)26-11-15(19(23)24)20-13(2)21/h3-9,15,18H,10-11H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid?
2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 4055211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).