2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid

C18H23NO5 — CID 167742943

IUPAC2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid
SMILESCOc1cccc2c(CC(=O)N(CC(=O)O)CC(C)(C)C)coc12
InChIInChI=1S/C18H23NO5/c1-18(2,3)11-19(9-16(21)22)15(20)8-12-10-24-17-13(12)6-5-7-14(17)23-4/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)
InChIKeyVMTLNRXNCKJMFT-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.94
Rot. Bonds6

About 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid

2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid (PubChem CID 167742943) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid
PubChem CID167742943
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid
SMILESCOc1cccc2c(CC(=O)N(CC(=O)O)CC(C)(C)C)coc12
InChIInChI=1S/C18H23NO5/c1-18(2,3)11-19(9-16(21)22)15(20)8-12-10-24-17-13(12)6-5-7-14(17)23-4/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)
InChIKeyVMTLNRXNCKJMFT-UHFFFAOYSA-N
XLogP2.94
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-methoxy-1-benzofuran-3-yl)-3,3-dimethylbutan-2-one
CID 146470701
ethyl 2-(7-methoxy-1-benzofuran-3-yl)acetate
CID 22734085
2-(7-methoxy-1-benzofuran-3-yl)ethanol
CID 22662935
(3S)-4-(7-methoxy-1-benzofuran-3-yl)-3-methylbutan-2-one
CID 146448333
2-[[2-(6,7-dichloro-1-benzofuran-3-yl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 167911518
2-(7-methoxy-1-benzofuran-3-yl)acetonitrile
CID 15618729
2-(7-methoxy-6-methyl-1-benzofuran-3-yl)acetic acid
CID 131261803
1-[(1R,2S,4S,5S)-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-(7-methoxy-1-benzofuran-3-yl)ethanone
CID 166296473
2-(6,7-dimethyl-1-benzofuran-3-yl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]acetamide
CID 26352767
(2-methoxyphenyl) 2-(6,7-dimethyl-1-benzofuran-3-yl)acetate
CID 8778381
2-[[3-(2-methylsulfanylethyl)-1-benzofuran-7-yl]oxy]acetic acid
CID 18351575
2-[acetyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 82044282

Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid (CID 167742943) is 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid is COc1cccc2c(CC(=O)N(CC(=O)O)CC(C)(C)C)coc12.
What is the InChIKey of 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid?
The InChIKey is VMTLNRXNCKJMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-18(2,3)11-19(9-16(21)22)15(20)8-12-10-24-17-13(12)6-5-7-14(17)23-4/h5-7,10H,8-9,11H2,1-4H3,(H,21,22).
What are the key properties of 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid?
2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid has a molecular weight of 333.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethylpropyl-[2-(7-methoxy-1-benzofuran-3-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 167742943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).