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

C20H20N2O5S — CID 87628718

IUPAC(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20N2O5S/c1-21-16(19(24)25)10-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)11-17-18(23)22-20(26)28-17/h2-9,16-17,21H,10-11H2,1H3,(H,24,25)(H,22,23,26)/t16-,17?/m0/s1
InChIKeyMDHPFULVLVIYTK-BHWOMJMDSA-N
MW400.46 g/mol
LogP2.59
Rot. Bonds8

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

(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid (PubChem CID 87628718) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
PubChem CID87628718
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Name(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
SMILESCN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20N2O5S/c1-21-16(19(24)25)10-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)11-17-18(23)22-20(26)28-17/h2-9,16-17,21H,10-11H2,1H3,(H,24,25)(H,22,23,26)/t16-,17?/m0/s1
InChIKeyMDHPFULVLVIYTK-BHWOMJMDSA-N
XLogP2.59
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.59
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-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
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-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106
4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]benzaldehyde
CID 59768293
[4-[[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]methyl]phenyl] acetate
CID 6976399
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-methylphenoxy]phenyl]propanoic acid
CID 10318792
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
5-[[4-[4-[1-(3,5-dimethylphenyl)propan-2-yl]phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 59099682
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-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10216720

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid (CID 87628718) is (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid is CN[C@@H](Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid?
The InChIKey is MDHPFULVLVIYTK-BHWOMJMDSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-21-16(19(24)25)10-12-2-6-14(7-3-12)27-15-8-4-13(5-9-15)11-17-18(23)22-20(26)28-17/h2-9,16-17,21H,10-11H2,1H3,(H,24,25)(H,22,23,26)/t16-,17?/m0/s1.
What are the key properties of (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid?
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid has a molecular weight of 400.46 g/mol, XLogP of 2.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid is sourced from PubChem (CID 87628718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).