2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid

C22H29NO6 — CID 22708182

IUPAC2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CN(CC(=O)O)Cc2ccco2)cc1
InChIInChI=1S/C22H29NO6/c1-21(2,3)29-20(26)22(4,5)28-17-10-8-16(9-11-17)13-23(15-19(24)25)14-18-7-6-12-27-18/h6-12H,13-15H2,1-5H3,(H,24,25)
InChIKeyGLUOAMHNVSFOEK-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.87
Rot. Bonds9

About 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid

2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid (PubChem CID 22708182) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
PubChem CID22708182
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Oc1ccc(CN(CC(=O)O)Cc2ccco2)cc1
InChIInChI=1S/C22H29NO6/c1-21(2,3)29-20(26)22(4,5)28-17-10-8-16(9-11-17)13-23(15-19(24)25)14-18-7-6-12-27-18/h6-12H,13-15H2,1-5H3,(H,24,25)
InChIKeyGLUOAMHNVSFOEK-UHFFFAOYSA-N
XLogP3.87
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
CID 39424492
tert-butyl 3-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]-2,2-dimethylpropanoate
CID 22708239
tert-butyl 2-[4-(2-hydroxyethyl)phenoxy]-2-methylpropanoate
CID 24754221
2-[benzyl(furan-2-ylmethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 55354188
2-[benzyl(furan-2-ylmethyl)amino]-N-[2-(4-ethoxyphenoxy)ethyl]acetamide
CID 18271937
N,N-bis(furan-2-ylmethyl)-1-phenylmethanamine
CID 10825735
2-[bis(furan-2-ylmethyl)amino]-N-methylacetamide
CID 27118866
tert-butyl N-(furan-2-ylmethyl)-N-(4-methoxyphenyl)carbamate
CID 101207384
tert-butyl 2-[4-[[[2-(4-tert-butyl-2-methylanilino)-2-oxoethyl]-(2-methoxyethyl)amino]methyl]phenoxy]-2-methylpropanoate
CID 22708282
N,N-bis(furan-2-ylmethyl)-2-methoxy-2-methylpropanamide
CID 103029007
4-[[[2-(dibenzylamino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 30798139
2-[4-[[furan-2-ylmethyl-[2-(4-methoxy-2,5-dimethylanilino)-2-oxoethyl]amino]methyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 22708290

Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid (CID 22708182) is 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid is CC(C)(C)OC(=O)C(C)(C)Oc1ccc(CN(CC(=O)O)Cc2ccco2)cc1.
What is the InChIKey of 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid?
The InChIKey is GLUOAMHNVSFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(2,3)29-20(26)22(4,5)28-17-10-8-16(9-11-17)13-23(15-19(24)25)14-18-7-6-12-27-18/h6-12H,13-15H2,1-5H3,(H,24,25).
What are the key properties of 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid?
2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid is sourced from PubChem (CID 22708182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).