4-(9H-xanthen-9-ylamino)butanoic acid

C17H17NO3 — CID 60782848

IUPAC4-(9H-xanthen-9-ylamino)butanoic acid
SMILESO=C(O)CCCNC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H17NO3/c19-16(20)10-5-11-18-17-12-6-1-3-8-14(12)21-15-9-4-2-7-13(15)17/h1-4,6-9,17-18H,5,10-11H2,(H,19,20)
InChIKeyYDCSNIZQKLRIMQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.34
Rot. Bonds5

About 4-(9H-xanthen-9-ylamino)butanoic acid

4-(9H-xanthen-9-ylamino)butanoic acid (PubChem CID 60782848) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(9H-xanthen-9-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(9H-xanthen-9-ylamino)butanoic acid
PubChem CID60782848
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-(9H-xanthen-9-ylamino)butanoic acid
SMILESO=C(O)CCCNC1c2ccccc2Oc2ccccc21
InChIInChI=1S/C17H17NO3/c19-16(20)10-5-11-18-17-12-6-1-3-8-14(12)21-15-9-4-2-7-13(15)17/h1-4,6-9,17-18H,5,10-11H2,(H,19,20)
InChIKeyYDCSNIZQKLRIMQ-UHFFFAOYSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(9H-xanthen-9-ylamino)butanoic acid?
The IUPAC name of 4-(9H-xanthen-9-ylamino)butanoic acid (CID 60782848) is 4-(9H-xanthen-9-ylamino)butanoic acid.
What is the SMILES notation for 4-(9H-xanthen-9-ylamino)butanoic acid?
The canonical SMILES for 4-(9H-xanthen-9-ylamino)butanoic acid is O=C(O)CCCNC1c2ccccc2Oc2ccccc21.
What is the InChIKey of 4-(9H-xanthen-9-ylamino)butanoic acid?
The InChIKey is YDCSNIZQKLRIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c19-16(20)10-5-11-18-17-12-6-1-3-8-14(12)21-15-9-4-2-7-13(15)17/h1-4,6-9,17-18H,5,10-11H2,(H,19,20).
What are the key properties of 4-(9H-xanthen-9-ylamino)butanoic acid?
4-(9H-xanthen-9-ylamino)butanoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9H-xanthen-9-ylamino)butanoic acid is sourced from PubChem (CID 60782848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).