(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C12H14N2O3 — CID 61158770

IUPAC(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7,13H2,(H,16,17)/t10-/m1/s1
InChIKeyAICIWZXBCZBZMU-SNVBAGLBSA-N
MW234.25 g/mol
LogP-0.02
Rot. Bonds2

About (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 61158770) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID61158770
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESNCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O
InChIInChI=1S/C12H14N2O3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7,13H2,(H,16,17)/t10-/m1/s1
InChIKeyAICIWZXBCZBZMU-SNVBAGLBSA-N
XLogP-0.02
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(5-aminopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103870835
(3S)-2-[2-(1-aminocyclobutyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895601
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119196010
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
(3S)-2-[3-(dimethylamino)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895482
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441661
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700
2-(3-ethoxypropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 60759835
(3R)-2-[2-(cyclopropylmethylsulfanyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126441662
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466

Frequently Asked Questions

What is the IUPAC name of (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 61158770) is (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is NCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is AICIWZXBCZBZMU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H14N2O3/c13-6-11(15)14-7-9-4-2-1-3-8(9)5-10(14)12(16)17/h1-4,10H,5-7,13H2,(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 234.25 g/mol, XLogP of -0.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 61158770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).