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

C19H20N2O3S — CID 23645387

IUPAC3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
SMILESN[C@@H](Cc1ccc(-c2cccc(C(=O)O)c2)cc1)C(=O)N1CCSC1
InChIInChI=1S/C19H20N2O3S/c20-17(18(22)21-8-9-25-12-21)10-13-4-6-14(7-5-13)15-2-1-3-16(11-15)19(23)24/h1-7,11,17H,8-10,12,20H2,(H,23,24)/t17-/m0/s1
InChIKeyHDUWGPMKHJFZQF-KRWDZBQOSA-N
MW356.45 g/mol
LogP2.45
Rot. Bonds5

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

3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid (PubChem CID 23645387) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
PubChem CID23645387
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid
SMILESN[C@@H](Cc1ccc(-c2cccc(C(=O)O)c2)cc1)C(=O)N1CCSC1
InChIInChI=1S/C19H20N2O3S/c20-17(18(22)21-8-9-25-12-21)10-13-4-6-14(7-5-13)15-2-1-3-16(11-15)19(23)24/h1-7,11,17H,8-10,12,20H2,(H,23,24)/t17-/m0/s1
InChIKeyHDUWGPMKHJFZQF-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-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]benzoic acid
CID 23645373
4-{4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl}benzoic acid
CID 23645386
(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
3-[4-(2-Acetamidoethyl)phenyl]benzoic acid
CID 131955102
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-((2-(1-Hydroxycyclohexyl)ethyl)-4-oxo-2-thiazolidinyl)propyl)benzoic acid
CID 175027
3''-[((R)-2-Amino-3-mercapto-propionylamino)-methyl]-biphenyl-3-carboxylic acid
CID 10496660
3-[3-[[[(2R)-2-amino-3-sulfanylpropyl]amino]methyl]phenyl]benzoic acid
CID 10519494
4-[(2S)-2-carboxy-2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]ethyl]benzoic acid
CID 76324663

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
The IUPAC name of 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid (CID 23645387) is 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid.
What is the SMILES notation for 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
The canonical SMILES for 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid is N[C@@H](Cc1ccc(-c2cccc(C(=O)O)c2)cc1)C(=O)N1CCSC1.
What is the InChIKey of 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
The InChIKey is HDUWGPMKHJFZQF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3S/c20-17(18(22)21-8-9-25-12-21)10-13-4-6-14(7-5-13)15-2-1-3-16(11-15)19(23)24/h1-7,11,17H,8-10,12,20H2,(H,23,24)/t17-/m0/s1.
What are the key properties of 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid?
3-[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 3-[4-[(2S)-2-amino-3-oxo-3-(1,3-thiazolidin-3-yl)propyl]phenyl]benzoic acid is sourced from PubChem (CID 23645387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).