(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid

C12H16N2O2 — CID 165129461

IUPAC(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid
SMILESC[C@H](NC1NCCc2ccccc21)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-8(12(15)16)14-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,8,11,13-14H,6-7H2,1H3,(H,15,16)/t8-,11?/m0/s1
InChIKeyYNEADLYADZXVDK-YMNIQAILSA-N
MW220.27 g/mol
LogP0.89
Rot. Bonds3

About (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid

(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid (PubChem CID 165129461) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid
PubChem CID165129461
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid
SMILESC[C@H](NC1NCCc2ccccc21)C(=O)O
InChIInChI=1S/C12H16N2O2/c1-8(12(15)16)14-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,8,11,13-14H,6-7H2,1H3,(H,15,16)/t8-,11?/m0/s1
InChIKeyYNEADLYADZXVDK-YMNIQAILSA-N
XLogP0.89
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9,10-dihydroanthracen-9-ylamino)propanoic acid
CID 62921269
argon;1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 160886017
methyl (1S)-1,2,3,4-tetrahydroisoquinoline-1-carboxylate
CID 86324756
(2S)-2-(2,3-dihydro-1H-indene-1-carbonylamino)propanoic acid
CID 119238189
[4-[(1R)-1-hydroxyethyl]piperidin-1-yl]-[(1S)-1,2,3,4-tetrahydroisoquinolin-1-yl]methanone
CID 99849919
(Z)-but-2-enedioic acid;1-methyl-1,2,3,4-tetrahydroisoquinoline
CID 172701056
N-but-3-yn-2-yl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide
CID 114417295
(2S)-2-(1,2,3,4-tetrahydroisoquinoline-1-carbonylamino)pentanoic acid
CID 107565087
2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
N-phenyl-1,2,3,4-tetrahydroisoquinoline-1-carboxamide;hydrochloride
CID 23333350
N-butan-2-yl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 82086263
1,2,3,4-tetrahydroisoquinoline-1-sulfinic acid
CID 57470154

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid?
The IUPAC name of (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid (CID 165129461) is (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid?
The canonical SMILES for (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid is C[C@H](NC1NCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid?
The InChIKey is YNEADLYADZXVDK-YMNIQAILSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8(12(15)16)14-11-10-5-3-2-4-9(10)6-7-13-11/h2-5,8,11,13-14H,6-7H2,1H3,(H,15,16)/t8-,11?/m0/s1.
What are the key properties of (2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid?
(2S)-2-(1,2,3,4-tetrahydroisoquinolin-1-ylamino)propanoic acid has a molecular weight of 220.27 g/mol, XLogP of 0.89, 3 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-tetrahydroisoquinolin-1-ylamino)propanoic acid is sourced from PubChem (CID 165129461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).