2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid

C19H23NO6 — CID 655924

IUPAC2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC
InChIInChI=1S/C19H23NO6/c1-10(2)17(19(22)23)20-18(21)13-9-15(26-11(13)3)12-6-7-14(24-4)16(8-12)25-5/h6-10,17H,1-5H3,(H,20,21)(H,22,23)
InChIKeyAKCBWAIVHWCMPG-UHFFFAOYSA-N
MW361.39 g/mol
LogP3.11
Rot. Bonds7

About 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid

2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 655924) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID655924
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCOc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC
InChIInChI=1S/C19H23NO6/c1-10(2)17(19(22)23)20-18(21)13-9-15(26-11(13)3)12-6-7-14(24-4)16(8-12)25-5/h6-10,17H,1-5H3,(H,20,21)(H,22,23)
InChIKeyAKCBWAIVHWCMPG-UHFFFAOYSA-N
XLogP3.11
TPSA98.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid (CID 655924) is 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid is COc1ccc(-c2cc(C(=O)NC(C(=O)O)C(C)C)c(C)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is AKCBWAIVHWCMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6/c1-10(2)17(19(22)23)20-18(21)13-9-15(26-11(13)3)12-6-7-14(24-4)16(8-12)25-5/h6-10,17H,1-5H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid?
2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 361.39 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-2-methylfuran-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 655924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).