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

C19H17FN2O5S — CID 87630315

IUPAC(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2F)cc1)C(=O)O
InChIInChI=1S/C19H17FN2O5S/c20-13-7-11(9-16-17(23)22-19(26)28-16)3-6-15(13)27-12-4-1-10(2-5-12)8-14(21)18(24)25/h1-7,14,16H,8-9,21H2,(H,24,25)(H,22,23,26)/t14-,16?/m0/s1
InChIKeyOHLRDQJOXBRKKB-LBAUFKAWSA-N
MW404.42 g/mol
LogP2.47
Rot. Bonds7

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

(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid (PubChem CID 87630315) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
PubChem CID87630315
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
SMILESN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2F)cc1)C(=O)O
InChIInChI=1S/C19H17FN2O5S/c20-13-7-11(9-16-17(23)22-19(26)28-16)3-6-15(13)27-12-4-1-10(2-5-12)8-14(21)18(24)25/h1-7,14,16H,8-9,21H2,(H,24,25)(H,22,23,26)/t14-,16?/m0/s1
InChIKeyOHLRDQJOXBRKKB-LBAUFKAWSA-N
XLogP2.47
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.47
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

(2S)-2-amino-3-[4-[2-fluoro-4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 142691224
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
CID 87850765
CID 87850765
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
ethyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-3,5-difluorophenoxy]phenyl]propanoate
CID 142773715
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]-3-phenylpropanoic acid
CID 11272582
2-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 11992263
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87628718
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid (CID 87630315) is (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid is N[C@@H](Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2F)cc1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid?
The InChIKey is OHLRDQJOXBRKKB-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c20-13-7-11(9-16-17(23)22-19(26)28-16)3-6-15(13)27-12-4-1-10(2-5-12)8-14(21)18(24)25/h1-7,14,16H,8-9,21H2,(H,24,25)(H,22,23,26)/t14-,16?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid has a molecular weight of 404.42 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid is sourced from PubChem (CID 87630315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).