(2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid

C22H24N2O5S — CID 10387865

IUPAC(2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIInChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyLPPNDFOQUKQERO-OALUTQOASA-N
MW428.51 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid

(2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid (PubChem CID 10387865) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
PubChem CID10387865
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name(2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
SMILESCOc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1
InChIInChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1
InChIKeyLPPNDFOQUKQERO-OALUTQOASA-N
XLogP2.40
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid with MolForge

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Related Compounds

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CID 33672
Kni 727
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CID 5327443
(3S)-5-(benzylsulfanyl)-3-[(2S)-2-[1-(2-methoxyphenyl)acetamido]-3-methylbutanamido]-4-oxopentanoic acid
CID 11755713
Fenbenicillin
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(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-[4-(2-methoxyphenyl)phenyl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895819
(2S,5R)-5-(2-Hydroxy-phenyl)-1-{2-[(S)-2-mercapto-3-(4-methoxy-phenyl)-propionylamino]-acetyl}-pyrrolidine-2-carboxylic acid
CID 10647549
Ac-D-Thz-Phe(Ph(2-OMe))(Ph(2-OMe))-OH
CID 44277352
Mes-Thz-Phe(Ph(2-OMe))(Ph(2-OMe))-OH
CID 44277354
Mes-D-Thz-Phe(Ph(2-OMe))(Ph(2-OMe))-OH
CID 44277355
(2S)-2-[[1-(benzenesulfonyl)cyclopentanecarbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44382103
(2S)-2-[(1-ethylsulfonylcyclopentanecarbonyl)amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid
CID 44382111

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid (CID 10387865) is (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid is COc1ccccc1-c1ccc(C[C@H](NC(=O)[C@@H]2CSCN2C(C)=O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
The InChIKey is LPPNDFOQUKQERO-OALUTQOASA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-14(25)24-13-30-12-19(24)21(26)23-18(22(27)28)11-15-7-9-16(10-8-15)17-5-3-4-6-20(17)29-2/h3-10,18-19H,11-13H2,1-2H3,(H,23,26)(H,27,28)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid?
(2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid has a molecular weight of 428.51 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(4R)-3-acetyl-1,3-thiazolidine-4-carbonyl]amino]-3-[4-(2-methoxyphenyl)phenyl]propanoic acid is sourced from PubChem (CID 10387865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).