2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid

C16H22N2O2 — CID 130273893

IUPAC2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid
SMILESCC(Nc1cccc2c1CCN(CC1CC1)C2)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-11(16(19)20)17-15-4-2-3-13-10-18(8-7-14(13)15)9-12-5-6-12/h2-4,11-12,17H,5-10H2,1H3,(H,19,20)
InChIKeyUVXSKKLVOQDMMS-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.34
Rot. Bonds5

About 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid

2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid (PubChem CID 130273893) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid
PubChem CID130273893
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid
SMILESCC(Nc1cccc2c1CCN(CC1CC1)C2)C(=O)O
InChIInChI=1S/C16H22N2O2/c1-11(16(19)20)17-15-4-2-3-13-10-18(8-7-14(13)15)9-12-5-6-12/h2-4,11-12,17H,5-10H2,1H3,(H,19,20)
InChIKeyUVXSKKLVOQDMMS-UHFFFAOYSA-N
XLogP2.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid?
The IUPAC name of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid (CID 130273893) is 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid is CC(Nc1cccc2c1CCN(CC1CC1)C2)C(=O)O.
What is the InChIKey of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid?
The InChIKey is UVXSKKLVOQDMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-11(16(19)20)17-15-4-2-3-13-10-18(8-7-14(13)15)9-12-5-6-12/h2-4,11-12,17H,5-10H2,1H3,(H,19,20).
What are the key properties of 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid?
2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethyl)-3,4-dihydro-1H-isoquinolin-5-yl]amino]propanoic acid is sourced from PubChem (CID 130273893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).