(3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C13H16N2O3 — CID 13038590

IUPAC(3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(14)12(16)15-7-10-5-3-2-4-9(10)6-11(15)13(17)18/h2-5,8,11H,6-7,14H2,1H3,(H,17,18)/t8-,11-/m0/s1
InChIKeyRPAMUAAKBVTKQG-KWQFWETISA-N
MW248.28 g/mol
LogP0.37
Rot. Bonds2

About (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13038590) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13038590
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name(3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H16N2O3/c1-8(14)12(16)15-7-10-5-3-2-4-9(10)6-11(15)13(17)18/h2-5,8,11H,6-7,14H2,1H3,(H,17,18)/t8-,11-/m0/s1
InChIKeyRPAMUAAKBVTKQG-KWQFWETISA-N
XLogP0.37
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13038590) is (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RPAMUAAKBVTKQG-KWQFWETISA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(14)12(16)15-7-10-5-3-2-4-9(10)6-11(15)13(17)18/h2-5,8,11H,6-7,14H2,1H3,(H,17,18)/t8-,11-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 248.28 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13038590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).