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

C21H20N2O5S — CID 46889021

IUPAC2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H20N2O5S/c1-27-21(26)23(12-19(24)25)11-15-6-5-9-18(10-15)28-13-17-14-29-20(22-17)16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3,(H,24,25)
InChIKeyXKKWVWJLILGEDF-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.04
Rot. Bonds8

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

2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid (PubChem CID 46889021) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
PubChem CID46889021
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid
SMILESCOC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3)n2)c1
InChIInChI=1S/C21H20N2O5S/c1-27-21(26)23(12-19(24)25)11-15-6-5-9-18(10-15)28-13-17-14-29-20(22-17)16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3,(H,24,25)
InChIKeyXKKWVWJLILGEDF-UHFFFAOYSA-N
XLogP4.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.04
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-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid (CID 46889021) is 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid is COC(=O)N(CC(=O)O)Cc1cccc(OCc2csc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?
The InChIKey is XKKWVWJLILGEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-27-21(26)23(12-19(24)25)11-15-6-5-9-18(10-15)28-13-17-14-29-20(22-17)16-7-3-2-4-8-16/h2-10,14H,11-13H2,1H3,(H,24,25).
What are the key properties of 2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid?
2-[methoxycarbonyl-[[3-[(2-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid has a molecular weight of 412.47 g/mol, XLogP of 4.04, 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-phenyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 46889021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).