2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C16H22N2O3 — CID 103930410

IUPAC2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(17)14(19)18-7-6-10-4-5-11(15(20)21)8-12(10)9-18/h4-5,8,13H,6-7,9,17H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyYBKKWMPFXOJJCU-ZDUSSCGKSA-N
MW290.36 g/mol
LogP1.64
Rot. Bonds2

About 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 103930410) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID103930410
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC(C)(C)[C@@H](N)C(=O)N1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)13(17)14(19)18-7-6-10-4-5-11(15(20)21)8-12(10)9-18/h4-5,8,13H,6-7,9,17H2,1-3H3,(H,20,21)/t13-/m0/s1
InChIKeyYBKKWMPFXOJJCU-ZDUSSCGKSA-N
XLogP1.64
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Related Compounds

(2S)-2-amino-1-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119693103
2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120689406
2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 138054817
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
(2S)-2-amino-1-(7-methyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 129229113
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
2-(2-amino-3-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103999397
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
2-(3-amino-2-methoxypropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 106113610
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 103930410) is 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is CC(C)(C)[C@@H](N)C(=O)N1CCc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is YBKKWMPFXOJJCU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)13(17)14(19)18-7-6-10-4-5-11(15(20)21)8-12(10)9-18/h4-5,8,13H,6-7,9,17H2,1-3H3,(H,20,21)/t13-/m0/s1.
What are the key properties of 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 290.36 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 103930410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).