1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C21H21N3O3 — CID 66608612

IUPAC1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C21H21N3O3/c22-16(9-13-11-23-17-8-4-3-6-14(13)17)20(25)19-15-7-2-1-5-12(15)10-18(24-19)21(26)27/h1-8,11,16,18-19,23-24H,9-10,22H2,(H,26,27)/t16-,18?,19?/m0/s1
InChIKeyRYNCLXBFAGHORC-IVMQYODDSA-N
MW363.42 g/mol
LogP1.95
Rot. Bonds5

About 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 66608612) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID66608612
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C21H21N3O3/c22-16(9-13-11-23-17-8-4-3-6-14(13)17)20(25)19-15-7-2-1-5-12(15)10-18(24-19)21(26)27/h1-8,11,16,18-19,23-24H,9-10,22H2,(H,26,27)/t16-,18?,19?/m0/s1
InChIKeyRYNCLXBFAGHORC-IVMQYODDSA-N
XLogP1.95
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid with MolForge

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Related Compounds

[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate
CID 67527037
(2S)-2-amino-3-(1H-indol-3-yl)-1-(1,2,3,4-tetrahydroisoquinolin-1-yl)propan-1-one
CID 118105468
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
CID 6305
(2S)-2-amino-3-(1H-indol-3-yl)(1,2,3-13C3)propanoic acid
CID 162642150
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(1S,3S)-1-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carboxylic acid
CID 160551950
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;manganese
CID 159424306
CID 70188356
CID 70188356
2-amino-3-(1H-indol-3-yl)propanoic acid;gold
CID 175305655
2-amino-3-(1H-indol-3-yl)propanoic acid;dihydrate
CID 86010535
2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
CID 19078905
2-amino-3-(1H-indol-3-yl)propanoic acid;methylcyclopropane
CID 175493504
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 66608612) is 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is RYNCLXBFAGHORC-IVMQYODDSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-16(9-13-11-23-17-8-4-3-6-14(13)17)20(25)19-15-7-2-1-5-12(15)10-18(24-19)21(26)27/h1-8,11,16,18-19,23-24H,9-10,22H2,(H,26,27)/t16-,18?,19?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 66608612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).