[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate

C21H21N3O4 — CID 67527037

IUPAC[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NC(OC(=O)O)Cc2ccccc21
InChIInChI=1S/C21H21N3O4/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)28-21(26)27/h1-8,11,16,18-19,23-24H,9-10,22H2,(H,26,27)/t16-,18?,19?/m0/s1
InChIKeyCWOCKVFONMDDDC-IVMQYODDSA-N
MW379.42 g/mol
LogP2.51
Rot. Bonds5

About [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate

[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate (PubChem CID 67527037) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate
PubChem CID67527037
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NC(OC(=O)O)Cc2ccccc21
InChIInChI=1S/C21H21N3O4/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)28-21(26)27/h1-8,11,16,18-19,23-24H,9-10,22H2,(H,26,27)/t16-,18?,19?/m0/s1
InChIKeyCWOCKVFONMDDDC-IVMQYODDSA-N
XLogP2.51
TPSA117.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate 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

1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 66608612
(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;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;methylcyclopropane
CID 175493504
sulfanyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 175583817
(2R)-2-amino-3-(1H-indol-3-yl)propanoyl fluoride
CID 175991895
trimethylsilyl 2-amino-3-(1H-indol-3-yl)propanoate
CID 85288956

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate?
The IUPAC name of [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate (CID 67527037) is [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate?
The canonical SMILES for [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)C1NC(OC(=O)O)Cc2ccccc21.
What is the InChIKey of [1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate?
The InChIKey is CWOCKVFONMDDDC-IVMQYODDSA-N. The full InChI is InChI=1S/C21H21N3O4/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)28-21(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-tetrahydroisoquinolin-3-yl] hydrogen carbonate?
[1-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-1,2,3,4-tetrahydroisoquinolin-3-yl] hydrogen carbonate has a molecular weight of 379.42 g/mol, XLogP of 2.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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-tetrahydroisoquinolin-3-yl] hydrogen carbonate is sourced from PubChem (CID 67527037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).