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

C21H21N3O6S — CID 11236106

IUPAC2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
SMILESNC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C21H21N3O6S/c22-16(19(27)23-11-18(25)26)9-12-1-5-14(6-2-12)30-15-7-3-13(4-8-15)10-17-20(28)24-21(29)31-17/h1-8,16-17H,9-11,22H2,(H,23,27)(H,25,26)(H,24,28,29)
InChIKeyABRZGNXDVBADSN-UHFFFAOYSA-N
MW443.48 g/mol
LogP1.44
Rot. Bonds9

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

2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid (PubChem CID 11236106) has the molecular formula C21H21N3O6S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
PubChem CID11236106
Molecular FormulaC21H21N3O6S
Molecular Weight443.48 g/mol
Exact Mass443.12
IUPAC Name2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
SMILESNC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)NCC(=O)O
InChIInChI=1S/C21H21N3O6S/c22-16(19(27)23-11-18(25)26)9-12-1-5-14(6-2-12)30-15-7-3-13(4-8-15)10-17-20(28)24-21(29)31-17/h1-8,16-17H,9-11,22H2,(H,23,27)(H,25,26)(H,24,28,29)
InChIKeyABRZGNXDVBADSN-UHFFFAOYSA-N
XLogP1.44
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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
(2S)-2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]-2-fluorophenoxy]phenyl]propanoic acid
CID 87630315
(2S)-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-2-(methylamino)propanoic acid
CID 87628718
methyl 3-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]butanoate
CID 89379304
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-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid (CID 11236106) is 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid is NC(Cc1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid?
The InChIKey is ABRZGNXDVBADSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S/c22-16(19(27)23-11-18(25)26)9-12-1-5-14(6-2-12)30-15-7-3-13(4-8-15)10-17-20(28)24-21(29)31-17/h1-8,16-17H,9-11,22H2,(H,23,27)(H,25,26)(H,24,28,29).
What are the key properties of 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid?
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid has a molecular weight of 443.48 g/mol, XLogP of 1.44, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid is sourced from PubChem (CID 11236106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).