(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid

C15H20N2O3 — CID 107566072

IUPAC(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-5-13(14(18)19)16-15(20)17-9-8-11-6-3-4-7-12(11)10-17/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyYPYMKUGUJHQIDI-CYBMUJFWSA-N
MW276.34 g/mol
LogP2.01
Rot. Bonds4

About (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid

(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid (PubChem CID 107566072) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
PubChem CID107566072
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
SMILESCCC[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-5-13(14(18)19)16-15(20)17-9-8-11-6-3-4-7-12(11)10-17/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,16,20)(H,18,19)/t13-/m1/s1
InChIKeyYPYMKUGUJHQIDI-CYBMUJFWSA-N
XLogP2.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Quinaprilat
CID 107994
(-)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 2733226
2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid
CID 95489
(3R)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 712398
1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid hydrochloride
CID 2724135
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-butyric acid
CID 938687
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-valine
CID 946848
N-[(4-benzylpiperidin-1-yl)carbonyl]-L-alanine
CID 947297
(S)-2-[3-(4-Fluoro-benzyl)-ureido]-3-methyl-pentanoic acid
CID 16682252
(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 11876670
(3s)-2-l-Alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13038590

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid?
The IUPAC name of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid (CID 107566072) is (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid.
What is the SMILES notation for (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid?
The canonical SMILES for (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid is CCC[C@@H](NC(=O)N1CCc2ccccc2C1)C(=O)O.
What is the InChIKey of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid?
The InChIKey is YPYMKUGUJHQIDI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-5-13(14(18)19)16-15(20)17-9-8-11-6-3-4-7-12(11)10-17/h3-4,6-7,13H,2,5,8-10H2,1H3,(H,16,20)(H,18,19)/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid?
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid is sourced from PubChem (CID 107566072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).