(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid

C15H20N2O3 — CID 107565087

IUPAC(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)C1NCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-5-12(15(19)20)17-14(18)13-11-7-4-3-6-10(11)8-9-16-13/h3-4,6-7,12-13,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyOCEWNUZCQUNBMW-UEWDXFNNSA-N
MW276.34 g/mol
LogP1.24
Rot. Bonds5

About (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid

(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid (PubChem CID 107565087) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
PubChem CID107565087
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)C1NCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O3/c1-2-5-12(15(19)20)17-14(18)13-11-7-4-3-6-10(11)8-9-16-13/h3-4,6-7,12-13,16H,2,5,8-9H2,1H3,(H,17,18)(H,19,20)/t12-,13?/m0/s1
InChIKeyOCEWNUZCQUNBMW-UEWDXFNNSA-N
XLogP1.24
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 ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-hexan-3-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 62118209
N-(1-ethylsulfanylpropan-2-yl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 115739946
N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114417295
(2S)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 103869739
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 103815072
N-[2-ethyl-2-(hydroxymethyl)butyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 106255116
N-[(1S)-1-pyridin-2-ylethyl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 81392055
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 107852864
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 65054889
N-(2-ethoxy-2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114942362

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid?
The IUPAC name of (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid (CID 107565087) is (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid is CCC[C@H](NC(=O)C1NCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid?
The InChIKey is OCEWNUZCQUNBMW-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-2-5-12(15(19)20)17-14(18)13-11-7-4-3-6-10(11)8-9-16-13/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-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid?
(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid is sourced from PubChem (CID 107565087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).