3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid

C19H19NO4 — CID 120537025

IUPAC3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid
SMILESCC(CNC(=O)C1c2ccccc2Oc2ccccc21)CC(=O)O
InChIInChI=1S/C19H19NO4/c1-12(10-17(21)22)11-20-19(23)18-13-6-2-4-8-15(13)24-16-9-5-3-7-14(16)18/h2-9,12,18H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyMFZNGVSQKFSTEO-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.15
Rot. Bonds5

About 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid

3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid (PubChem CID 120537025) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid
PubChem CID120537025
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid
SMILESCC(CNC(=O)C1c2ccccc2Oc2ccccc21)CC(=O)O
InChIInChI=1S/C19H19NO4/c1-12(10-17(21)22)11-20-19(23)18-13-6-2-4-8-15(13)24-16-9-5-3-7-14(16)18/h2-9,12,18H,10-11H2,1H3,(H,20,23)(H,21,22)
InChIKeyMFZNGVSQKFSTEO-UHFFFAOYSA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid?
The IUPAC name of 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid (CID 120537025) is 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid.
What is the SMILES notation for 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid?
The canonical SMILES for 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid is CC(CNC(=O)C1c2ccccc2Oc2ccccc21)CC(=O)O.
What is the InChIKey of 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid?
The InChIKey is MFZNGVSQKFSTEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12(10-17(21)22)11-20-19(23)18-13-6-2-4-8-15(13)24-16-9-5-3-7-14(16)18/h2-9,12,18H,10-11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid?
3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(9H-xanthene-9-carbonylamino)butanoic acid is sourced from PubChem (CID 120537025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).