2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid

C14H19NO3 — CID 54959865

IUPAC2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
SMILESCc1ccc(O)c2c1C(C)CC2NC(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-7-4-5-11(16)13-10(6-8(2)12(7)13)15-9(3)14(17)18/h4-5,8-10,15-16H,6H2,1-3H3,(H,17,18)
InChIKeyQMKMPHWVSHECSX-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.31
Rot. Bonds3

About 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid

2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid (PubChem CID 54959865) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
PubChem CID54959865
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
SMILESCc1ccc(O)c2c1C(C)CC2NC(C)C(=O)O
InChIInChI=1S/C14H19NO3/c1-7-4-5-11(16)13-10(6-8(2)12(7)13)15-9(3)14(17)18/h4-5,8-10,15-16H,6H2,1-3H3,(H,17,18)
InChIKeyQMKMPHWVSHECSX-UHFFFAOYSA-N
XLogP2.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
The IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid (CID 54959865) is 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid.
What is the SMILES notation for 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
The canonical SMILES for 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid is Cc1ccc(O)c2c1C(C)CC2NC(C)C(=O)O.
What is the InChIKey of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
The InChIKey is QMKMPHWVSHECSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-7-4-5-11(16)13-10(6-8(2)12(7)13)15-9(3)14(17)18/h4-5,8-10,15-16H,6H2,1-3H3,(H,17,18).
What are the key properties of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid?
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.31, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid is sourced from PubChem (CID 54959865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).