(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid

C28H22FNO4S — CID 11213937

IUPAC(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1
InChIInChI=1S/C28H22FNO4S/c1-17(31)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)30-24(16-26(32)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1
InChIKeyZRKGOWPEUYUOLZ-XMMPIXPASA-N
MW487.55 g/mol
LogP6.37
Rot. Bonds8

About (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid

(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 11213937) has the molecular formula C28H22FNO4S and a molecular weight of 487.55 g/mol. Its IUPAC name is (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID11213937
Molecular FormulaC28H22FNO4S
Molecular Weight487.55 g/mol
Exact Mass487.13
IUPAC Name(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid
SMILESCC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1
InChIInChI=1S/C28H22FNO4S/c1-17(31)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)30-24(16-26(32)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1
InChIKeyZRKGOWPEUYUOLZ-XMMPIXPASA-N
XLogP6.37
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.55
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid (CID 11213937) is (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid is CC(=O)c1ccc(-c2ccc(-c3cc(C(=O)N[C@H](CC(=O)O)c4ccccc4)sc3F)cc2)cc1.
What is the InChIKey of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is ZRKGOWPEUYUOLZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H22FNO4S/c1-17(31)18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-15-25(35-27(23)29)28(34)30-24(16-26(32)33)22-5-3-2-4-6-22/h2-15,24H,16H2,1H3,(H,30,34)(H,32,33)/t24-/m1/s1.
What are the key properties of (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid?
(3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 487.55 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[4-(4-acetylphenyl)phenyl]-5-fluorothiophene-2-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 11213937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).