3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid

C16H22N2O3 — CID 65224076

IUPAC3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)[C@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)13(16(20)21)9-18-15(19)14-7-11-5-3-4-6-12(11)8-17-14/h3-6,10,13-14,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)/t13?,14-/m1/s1
InChIKeyHLGXUJIOHXFRBO-ARLHGKGLSA-N
MW290.36 g/mol
LogP1.17
Rot. Bonds5

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

3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid (PubChem CID 65224076) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
PubChem CID65224076
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
SMILESCC(C)C(CNC(=O)[C@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C16H22N2O3/c1-10(2)13(16(20)21)9-18-15(19)14-7-11-5-3-4-6-12(11)8-17-14/h3-6,10,13-14,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)/t13?,14-/m1/s1
InChIKeyHLGXUJIOHXFRBO-ARLHGKGLSA-N
XLogP1.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid with MolForge

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Related Compounds

(3R)-N-(2-ethylbutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104874033
(3R)-N-(2-methylsulfanylpropyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113466541
N-(2,2-dimethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61274907
(3R)-N-(2-hydroxybutyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 113492215
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 82014376
(3S)-N-(2,2-diethoxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896691
N-(2-cyclopropyl-2-hydroxyethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63297112
(2S)-2-hydroxy-4-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 107836486
(3R)-N-[(2R)-2-hydroxy-2-(2-methylphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 125150413
(3R)-N-(3-methylbut-2-enyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 114155622
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
(3R)-N-[(2R)-2-hydroxy-2-(2-methoxyphenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 124610090

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid?
The IUPAC name of 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid (CID 65224076) is 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid is CC(C)C(CNC(=O)[C@H]1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid?
The InChIKey is HLGXUJIOHXFRBO-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-10(2)13(16(20)21)9-18-15(19)14-7-11-5-3-4-6-12(11)8-17-14/h3-6,10,13-14,17H,7-9H2,1-2H3,(H,18,19)(H,20,21)/t13?,14-/m1/s1.
What are the key properties of 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid?
3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid is sourced from PubChem (CID 65224076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).