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

C16H22N2O3 — CID 65260962

IUPAC2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-3-10(2)14(17)15(19)18-8-11-6-4-5-7-12(11)13(9-18)16(20)21/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,20,21)/t10?,13?,14-/m0/s1
InChIKeyXITDEYRJYOEMMW-DBRPNBKGSA-N
MW290.36 g/mol
LogP1.57
Rot. Bonds4

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

2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (PubChem CID 65260962) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
PubChem CID65260962
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
SMILESCCC(C)[C@H](N)C(=O)N1Cc2ccccc2C(C(=O)O)C1
InChIInChI=1S/C16H22N2O3/c1-3-10(2)14(17)15(19)18-8-11-6-4-5-7-12(11)13(9-18)16(20)21/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,20,21)/t10?,13?,14-/m0/s1
InChIKeyXITDEYRJYOEMMW-DBRPNBKGSA-N
XLogP1.57
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid with MolForge

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Related Compounds

2-amino-1-(1,3-dihydroisoindol-2-yl)-3-methylpentan-1-one;hydrochloride
CID 119777884
2-[butan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260619
2-[1-hydroxypropan-2-yl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 104553147
2-(2-methylsulfanylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65263301
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
2-(2-methylpropylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262767
2-(2-cyclobutylacetyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 103932735
2-(3-amino-2-methyl-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260571
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-(2-ethoxyethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65260574
2-(3,3,3-trifluoropropanoyl)-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262854
2-[2-[acetyl(methyl)amino]acetyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65262849

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The IUPAC name of 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid (CID 65260962) is 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is CCC(C)[C@H](N)C(=O)N1Cc2ccccc2C(C(=O)O)C1.
What is the InChIKey of 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
The InChIKey is XITDEYRJYOEMMW-DBRPNBKGSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-3-10(2)14(17)15(19)18-8-11-6-4-5-7-12(11)13(9-18)16(20)21/h4-7,10,13-14H,3,8-9,17H2,1-2H3,(H,20,21)/t10?,13?,14-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid?
2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid is sourced from PubChem (CID 65260962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).