2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

C22H22N2O6S2 — CID 87587577

IUPAC2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOC(=O)[C@H](N)Cc1ccc(Oc2ccc(C[C@@H]3SC(=S)N(CC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-29-21(28)17(23)10-13-2-6-15(7-3-13)30-16-8-4-14(5-9-16)11-18-20(27)24(12-19(25)26)22(31)32-18/h2-9,17-18H,10-12,23H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyWCMLLZZHLKFLSL-MSOLQXFVSA-N
MW474.56 g/mol
LogP2.38
Rot. Bonds9

About 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (PubChem CID 87587577) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
PubChem CID87587577
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Name2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
SMILESCOC(=O)[C@H](N)Cc1ccc(Oc2ccc(C[C@@H]3SC(=S)N(CC(=O)O)C3=O)cc2)cc1
InChIInChI=1S/C22H22N2O6S2/c1-29-21(28)17(23)10-13-2-6-15(7-3-13)30-16-8-4-14(5-9-16)11-18-20(27)24(12-19(25)26)22(31)32-18/h2-9,17-18H,10-12,23H2,1H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyWCMLLZZHLKFLSL-MSOLQXFVSA-N
XLogP2.38
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-[4-[4-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoate
CID 11625848
2-[5-[(4-hexylphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18754286
2-[5-[[4-[4-[(2S)-2-amino-3-methoxy-3-oxopropyl]phenoxy]-3-chlorophenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 90853740
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoic acid
CID 10091538
methyl 2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-2-methylphenyl]propanoate
CID 10047414
2-[[2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]propanoyl]amino]acetic acid
CID 11236106
2-[3-[(4-methoxyphenyl)methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl]acetic acid
CID 72712458
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530
2-[6-ethoxycarbonyl-3-oxo-2-[(4-phenoxyphenyl)methyl]-1,4-benzothiazin-4-yl]acetic acid
CID 22736583
2-amino-3-[4-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]phenyl]-N,N-dimethylpropanamide
CID 73036439
methyl 2-amino-3-(4-pyridin-3-yloxyphenyl)propanoate
CID 24730209

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The IUPAC name of 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid (CID 87587577) is 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The canonical SMILES for 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is COC(=O)[C@H](N)Cc1ccc(Oc2ccc(C[C@@H]3SC(=S)N(CC(=O)O)C3=O)cc2)cc1.
What is the InChIKey of 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
The InChIKey is WCMLLZZHLKFLSL-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-29-21(28)17(23)10-13-2-6-15(7-3-13)30-16-8-4-14(5-9-16)11-18-20(27)24(12-19(25)26)22(31)32-18/h2-9,17-18H,10-12,23H2,1H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid?
2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid has a molecular weight of 474.56 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5-[[4-[4-[(2R)-2-amino-3-methoxy-3-oxopropyl]phenoxy]phenyl]methyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is sourced from PubChem (CID 87587577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).