2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid

C17H22N2O4 — CID 119350343

IUPAC2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)O
InChIInChI=1S/C17H22N2O4/c1-3-11(2)17(23)19-10-13-7-5-4-6-12(13)8-14(19)16(22)18-9-15(20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyPJILGWYWMVBDOD-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.19
Rot. Bonds5

About 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid

2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid (PubChem CID 119350343) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
PubChem CID119350343
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid
SMILESCCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)O
InChIInChI=1S/C17H22N2O4/c1-3-11(2)17(23)19-10-13-7-5-4-6-12(13)8-14(19)16(22)18-9-15(20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyPJILGWYWMVBDOD-UHFFFAOYSA-N
XLogP1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

(3S)-2-[(2R)-2-methylbutanoyl]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 52528088
N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 154744908
2-(2-methylbutanoyl)-N-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622920
2-(2-methylbutanoyl)-N-(1-phenylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 60622927
2-(2-methylbutanoyl)-N-(2-piperidin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119557129
1-[3-(4-hydroxypiperidine-1-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylbutan-1-one
CID 110921206
N-(6-amino-3-pyridinyl)-2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;hydrochloride
CID 119515713
(3S,4S)-4-methyl-1-[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 122112625
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid (CID 119350343) is 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid is CCC(C)C(=O)N1Cc2ccccc2CC1C(=O)NCC(=O)O.
What is the InChIKey of 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
The InChIKey is PJILGWYWMVBDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-11(2)17(23)19-10-13-7-5-4-6-12(13)8-14(19)16(22)18-9-15(20)21/h4-7,11,14H,3,8-10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid?
2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid has a molecular weight of 318.37 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 119350343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).