2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid

C13H16N2O3 — CID 110489133

IUPAC2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc2c1CNCC2
InChIInChI=1S/C13H16N2O3/c1-15(8-12(16)17)13(18)10-4-2-3-9-5-6-14-7-11(9)10/h2-4,14H,5-8H2,1H3,(H,16,17)
InChIKeyNLMHENSWCKBSAE-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.49
Rot. Bonds3

About 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid

2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid (PubChem CID 110489133) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid
PubChem CID110489133
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid
SMILESCN(CC(=O)O)C(=O)c1cccc2c1CNCC2
InChIInChI=1S/C13H16N2O3/c1-15(8-12(16)17)13(18)10-4-2-3-9-5-6-14-7-11(9)10/h2-4,14H,5-8H2,1H3,(H,16,17)
InChIKeyNLMHENSWCKBSAE-UHFFFAOYSA-N
XLogP0.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetate
CID 110489154
N-(2-hydroxyethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 110489140
N,N-diethyl-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
CID 110489161
2-[ethyl(1,2,3,4-tetrahydroisoquinoline-5-carbonyl)amino]acetic acid
CID 104558460
N-(2-hydroxy-2-methylpropyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558764
methyl 1,2,3,4-tetrahydroisoquinoline-8-carboxylate
CID 45074001
N-methyl-N-[3-(methylamino)propyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558797
N-(2-ethoxyethyl)-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558808
N-methoxy-N-methyl-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558389
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558759
2-[(3-fluoro-2-methylbenzoyl)-methylamino]acetic acid
CID 122107124
N-[3-(dimethylamino)-3-oxopropyl]-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 104558154

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid?
The IUPAC name of 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid (CID 110489133) is 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid is CN(CC(=O)O)C(=O)c1cccc2c1CNCC2.
What is the InChIKey of 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid?
The InChIKey is NLMHENSWCKBSAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-15(8-12(16)17)13(18)10-4-2-3-9-5-6-14-7-11(9)10/h2-4,14H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid?
2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid has a molecular weight of 248.28 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1,2,3,4-tetrahydroisoquinoline-8-carbonyl)amino]acetic acid is sourced from PubChem (CID 110489133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).