(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid

C22H27NO9 — CID 66673140

IUPAC(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid
SMILESCOc1ccc(OCC#Cc2ccc(CC[C@@](C)(N)CO)o2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO5.C2H2O4/c1-20(21,14-22)11-10-16-7-6-15(26-16)5-4-12-25-17-8-9-18(23-2)19(13-17)24-3;3-1(4)2(5)6/h6-9,13,22H,10-12,14,21H2,1-3H3;(H,3,4)(H,5,6)/t20-;/m1./s1
InChIKeyCFCUYBRANPTOBE-VEIFNGETSA-N
MW449.46 g/mol
LogP1.53
Rot. Bonds8

About (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid

(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid (PubChem CID 66673140) has the molecular formula C22H27NO9 and a molecular weight of 449.46 g/mol. Its IUPAC name is (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid.

Molecular Properties

Compound Name(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid
PubChem CID66673140
Molecular FormulaC22H27NO9
Molecular Weight449.46 g/mol
Exact Mass449.17
IUPAC Name(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid
SMILESCOc1ccc(OCC#Cc2ccc(CC[C@@](C)(N)CO)o2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C20H25NO5.C2H2O4/c1-20(21,14-22)11-10-16-7-6-15(26-16)5-4-12-25-17-8-9-18(23-2)19(13-17)24-3;3-1(4)2(5)6/h6-9,13,22H,10-12,14,21H2,1-3H3;(H,3,4)(H,5,6)/t20-;/m1./s1
InChIKeyCFCUYBRANPTOBE-VEIFNGETSA-N
XLogP1.53
TPSA161.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.46
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
The IUPAC name of (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid (CID 66673140) is (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid.
What is the SMILES notation for (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
The canonical SMILES for (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid is COc1ccc(OCC#Cc2ccc(CC[C@@](C)(N)CO)o2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
The InChIKey is CFCUYBRANPTOBE-VEIFNGETSA-N. The full InChI is InChI=1S/C20H25NO5.C2H2O4/c1-20(21,14-22)11-10-16-7-6-15(26-16)5-4-12-25-17-8-9-18(23-2)19(13-17)24-3;3-1(4)2(5)6/h6-9,13,22H,10-12,14,21H2,1-3H3;(H,3,4)(H,5,6)/t20-;/m1./s1.
What are the key properties of (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid?
(2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid has a molecular weight of 449.46 g/mol, XLogP of 1.53, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-[5-[3-(3,4-dimethoxyphenoxy)prop-1-ynyl]furan-2-yl]-2-methylbutan-1-ol;oxalic acid is sourced from PubChem (CID 66673140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).