2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

C22H22N2O5S — CID 46889020

IUPAC2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C22H22N2O5S/c1-15-6-8-17(9-7-15)21-23-18(14-30-21)13-29-19-5-3-4-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26)
InChIKeyZQLIPSJTSQQHGB-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.35
Rot. Bonds8

About 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid

2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 46889020) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
PubChem CID46889020
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1
InChIInChI=1S/C22H22N2O5S/c1-15-6-8-17(9-7-15)21-23-18(14-30-21)13-29-19-5-3-4-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26)
InChIKeyZQLIPSJTSQQHGB-UHFFFAOYSA-N
XLogP4.35
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid (CID 46889020) is 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccc(C)cc3)n2)c1.
What is the InChIKey of 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is ZQLIPSJTSQQHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-15-6-8-17(9-7-15)21-23-18(14-30-21)13-29-19-5-3-4-16(10-19)11-24(12-20(25)26)22(27)28-2/h3-10,14H,11-13H2,1-2H3,(H,25,26).
What are the key properties of 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid?
2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 426.49 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methoxycarbonyl-[[3-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 46889020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).