4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid

C19H20N2O3S — CID 23645386

IUPAC4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
SMILESN[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCSC1
InChIInChI=1S/C19H20N2O3S/c20-17(18(22)21-9-10-25-12-21)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)19(23)24/h1-8,17H,9-12,20H2,(H,23,24)/t17-/m0/s1
InChIKeyDWUUSWYECFHFAP-KRWDZBQOSA-N
MW356.45 g/mol
LogP2.45
Rot. Bonds5

About 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid

4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid (PubChem CID 23645386) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
PubChem CID23645386
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
SMILESN[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCSC1
InChIInChI=1S/C19H20N2O3S/c20-17(18(22)21-9-10-25-12-21)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)19(23)24/h1-8,17H,9-12,20H2,(H,23,24)/t17-/m0/s1
InChIKeyDWUUSWYECFHFAP-KRWDZBQOSA-N
XLogP2.45
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 23645373
3-{4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl}benzoic acid
CID 23645387
(2S,3S)-3-[4-(3-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895824
(2S,3S)-3-[4-(4-carboxyphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895834
(R)-4-[3-(1-Carboxy-2-phenyl-ethyl)-4-oxo-2-thioxo-thiazolidin-5(Z)-ylidenemethyl]-benzoic acid
CID 1590671
4-[(E)-[3-[(1R)-1-carboxy-2-phenylethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]benzoic acid
CID 1590673
4-{(E)-[3-(1-Carboxy-2-phenylethyl)-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene]methyl}benzoic acid
CID 6004346
4-[[[3-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-1,3-thiazolidine-2-carbonyl]amino]methyl]benzoic acid;hydrochloride
CID 25055835
4-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49797082
3-[4-[(2S,3S)-3-amino-4-[(3S)-3-fluoropyrrolidin-1-yl]-4-oxobutan-2-yl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 49797089
4-(3-Benzyl-4-oxo-1,3-thiazolidin-2-yl)benzoic acid
CID 562753

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid (CID 23645386) is 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid is N[C@@H](Cc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)N1CCSC1.
What is the InChIKey of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
The InChIKey is DWUUSWYECFHFAP-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3S/c20-17(18(22)21-9-10-25-12-21)11-13-1-3-14(4-2-13)15-5-7-16(8-6-15)19(23)24/h1-8,17H,9-12,20H2,(H,23,24)/t17-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid has a molecular weight of 356.45 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 23645386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).