3-[methyl(9H-xanthen-9-yl)amino]propanoic acid

C17H17NO3 — CID 65063528

IUPAC3-[methyl(9H-xanthen-9-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H17NO3/c1-18(11-10-16(19)20)17-12-6-2-4-8-14(12)21-15-9-5-3-7-13(15)17/h2-9,17H,10-11H2,1H3,(H,19,20)
InChIKeyDQEHALFKRPFICQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.29
Rot. Bonds4

About 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid

3-[methyl(9H-xanthen-9-yl)amino]propanoic acid (PubChem CID 65063528) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(9H-xanthen-9-yl)amino]propanoic acid
PubChem CID65063528
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-[methyl(9H-xanthen-9-yl)amino]propanoic acid
SMILESCN(CCC(=O)O)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H17NO3/c1-18(11-10-16(19)20)17-12-6-2-4-8-14(12)21-15-9-5-3-7-13(15)17/h2-9,17H,10-11H2,1H3,(H,19,20)
InChIKeyDQEHALFKRPFICQ-UHFFFAOYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid?
The IUPAC name of 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid (CID 65063528) is 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid is CN(CCC(=O)O)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid?
The InChIKey is DQEHALFKRPFICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-18(11-10-16(19)20)17-12-6-2-4-8-14(12)21-15-9-5-3-7-13(15)17/h2-9,17H,10-11H2,1H3,(H,19,20).
What are the key properties of 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid?
3-[methyl(9H-xanthen-9-yl)amino]propanoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(9H-xanthen-9-yl)amino]propanoic acid is sourced from PubChem (CID 65063528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).