(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid

C15H20N2O3 — CID 103869739

IUPAC(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-5-12(15(19)20)17-14(18)13-8-10-6-3-4-7-11(10)9-16-13/h3-4,6-7,12-13,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyJEOCZRJPEQBQLL-STQMWFEESA-N
MW276.34 g/mol
LogP1.07
Rot. Bonds5

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

(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (PubChem CID 103869739) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
PubChem CID103869739
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-5-12(15(19)20)17-14(18)13-8-10-6-3-4-7-11(10)9-16-13/h3-4,6-7,12-13,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1
InChIKeyJEOCZRJPEQBQLL-STQMWFEESA-N
XLogP1.07
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R)-4-methylsulfanyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 104909362
5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 53390036
4-amino-4-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]butanoic acid
CID 53390034
(3R)-N-(5-methylhexan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61154225
N-octan-2-yl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 43711414
3-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61162351
N-(3-ethylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 63842151
3-hydroxy-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)butanoic acid
CID 61157694
N-(3-methylpentan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 61464120
(3S)-N-(1-hydroxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896123
methyl 3-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonylamino)propanoate;hydrochloride
CID 119290984
(3S)-N-(1-ethoxypropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896414

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid (CID 103869739) is (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
The InChIKey is JEOCZRJPEQBQLL-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-5-12(15(19)20)17-14(18)13-8-10-6-3-4-7-11(10)9-16-13/h3-4,6-7,12-13,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid?
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 103869739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).