4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

C16H22N2O3 — CID 82014376

IUPAC4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O3/c1-11(6-7-15(19)20)9-18-16(21)14-8-12-4-2-3-5-13(12)10-17-14/h2-5,11,14,17H,6-10H2,1H3,(H,18,21)(H,19,20)/t11?,14-/m1/s1
InChIKeyHBURZOINJYDELF-SBXXRYSUSA-N
MW290.36 g/mol
LogP1.32
Rot. Bonds6

About 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (PubChem CID 82014376) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
PubChem CID82014376
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)[C@H]1Cc2ccccc2CN1
InChIInChI=1S/C16H22N2O3/c1-11(6-7-15(19)20)9-18-16(21)14-8-12-4-2-3-5-13(12)10-17-14/h2-5,11,14,17H,6-10H2,1H3,(H,18,21)(H,19,20)/t11?,14-/m1/s1
InChIKeyHBURZOINJYDELF-SBXXRYSUSA-N
XLogP1.32
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid with MolForge

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Related Compounds

3-methyl-2-[[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]methyl]butanoic acid
CID 65224076
(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
5-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869585
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
(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
(3R)-N-(4-methylpentyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61158740
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
(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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (CID 82014376) is 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is CC(CCC(=O)O)CNC(=O)[C@H]1Cc2ccccc2CN1.
What is the InChIKey of 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The InChIKey is HBURZOINJYDELF-SBXXRYSUSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(6-7-15(19)20)9-18-16(21)14-8-12-4-2-3-5-13(12)10-17-14/h2-5,11,14,17H,6-10H2,1H3,(H,18,21)(H,19,20)/t11?,14-/m1/s1.
What are the key properties of 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 82014376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).