2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid

C19H18N2O5S — CID 10091538

IUPAC2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)O
InChIInChI=1S/C19H18N2O5S/c20-15(18(23)24)9-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)10-16-17(22)21-19(25)27-16/h1-8,15-16H,9-10,20H2,(H,23,24)(H,21,22,25)
InChIKeyLPBFRHDVZVXTSO-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.33
Rot. Bonds7

About 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid

2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid (PubChem CID 10091538) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
PubChem CID10091538
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)O
InChIInChI=1S/C19H18N2O5S/c20-15(18(23)24)9-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)10-16-17(22)21-19(25)27-16/h1-8,15-16H,9-10,20H2,(H,23,24)(H,21,22,25)
InChIKeyLPBFRHDVZVXTSO-UHFFFAOYSA-N
XLogP2.33
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 11272582
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87628718
methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 142691224
5-amino-6-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(1H-indol-3-ylmethyl)-4-oxohexanoic acid
CID 11296072
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 142773715
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
CID 59768293

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid (CID 10091538) is 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is LPBFRHDVZVXTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c20-15(18(23)24)9-11-1-5-13(6-2-11)26-14-7-3-12(4-8-14)10-16-17(22)21-19(25)27-16/h1-8,15-16H,9-10,20H2,(H,23,24)(H,21,22,25).
What are the key properties of 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid?
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 386.43 g/mol, XLogP of 2.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 10091538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).