2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid

C13H15NO5 — CID 54884048

IUPAC2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C13H15NO5/c15-7-10(13(17)18)14-12(16)11-9-4-2-1-3-8(9)5-6-19-11/h1-4,10-11,15H,5-7H2,(H,14,16)(H,17,18)
InChIKeyZHVKPXWOJRXDJT-UHFFFAOYSA-N
MW265.26 g/mol
LogP-0.14
Rot. Bonds4

About 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid

2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid (PubChem CID 54884048) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
PubChem CID54884048
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid
SMILESO=C(O)C(CO)NC(=O)C1OCCc2ccccc21
InChIInChI=1S/C13H15NO5/c15-7-10(13(17)18)14-12(16)11-9-4-2-1-3-8(9)5-6-19-11/h1-4,10-11,15H,5-7H2,(H,14,16)(H,17,18)
InChIKeyZHVKPXWOJRXDJT-UHFFFAOYSA-N
XLogP-0.14
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid?
The IUPAC name of 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid (CID 54884048) is 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid is O=C(O)C(CO)NC(=O)C1OCCc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid?
The InChIKey is ZHVKPXWOJRXDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c15-7-10(13(17)18)14-12(16)11-9-4-2-1-3-8(9)5-6-19-11/h1-4,10-11,15H,5-7H2,(H,14,16)(H,17,18).
What are the key properties of 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid?
2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid has a molecular weight of 265.26 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isochromene-1-carbonylamino)-3-hydroxypropanoic acid is sourced from PubChem (CID 54884048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).