2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid

C16H21NO4 — CID 119199061

IUPAC2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CC1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-3-16(2,15(19)20)17-14(18)10-13-12-7-5-4-6-11(12)8-9-21-13/h4-7,13H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCZTQYBHRTZGLCF-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.06
Rot. Bonds5

About 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid

2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid (PubChem CID 119199061) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
PubChem CID119199061
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
SMILESCCC(C)(NC(=O)CC1OCCc2ccccc21)C(=O)O
InChIInChI=1S/C16H21NO4/c1-3-16(2,15(19)20)17-14(18)10-13-12-7-5-4-6-11(12)8-9-21-13/h4-7,13H,3,8-10H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyCZTQYBHRTZGLCF-UHFFFAOYSA-N
XLogP2.06
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid?
The IUPAC name of 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid (CID 119199061) is 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid?
The canonical SMILES for 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid is CCC(C)(NC(=O)CC1OCCc2ccccc21)C(=O)O.
What is the InChIKey of 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid?
The InChIKey is CZTQYBHRTZGLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-3-16(2,15(19)20)17-14(18)10-13-12-7-5-4-6-11(12)8-9-21-13/h4-7,13H,3,8-10H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid?
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid has a molecular weight of 291.35 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid is sourced from PubChem (CID 119199061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).