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

C21H21N3O3 — CID 6918418

IUPAC(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C21H21N3O3/c22-17(9-15-11-23-18-8-4-3-7-16(15)18)20(25)24-12-14-6-2-1-5-13(14)10-19(24)21(26)27/h1-8,11,17,19,23H,9-10,12,22H2,(H,26,27)/t17-,19-/m0/s1
InChIKeyRICKQPKTSOSCOF-HKUYNNGSSA-N
MW363.42 g/mol
LogP2.08
Rot. Bonds4

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

(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 6918418) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID6918418
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C21H21N3O3/c22-17(9-15-11-23-18-8-4-3-7-16(15)18)20(25)24-12-14-6-2-1-5-13(14)10-19(24)21(26)27/h1-8,11,17,19,23H,9-10,12,22H2,(H,26,27)/t17-,19-/m0/s1
InChIKeyRICKQPKTSOSCOF-HKUYNNGSSA-N
XLogP2.08
TPSA99.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Indole-3-Butyric Acid
CID 8617
L-Tryptophan
CID 6305
D-Tryptophan
CID 9060
Dl-Tryptophan
CID 1148
N-Acetyl-L-tryptophan
CID 700653
N-Acetyltryptophan
CID 2002
2-azaniumyl-3-(1H-indol-3-yl)propanoate
CID 4099458
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate
CID 6923516
Valyltryptophan
CID 168182
1,2,3,4-Tetrahydro-Beta-Carboline-3-Carboxylic Acid
CID 98285
Hypaphorine
CID 442106
Golotimod
CID 6992140

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 6918418) is (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is RICKQPKTSOSCOF-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-17(9-15-11-23-18-8-4-3-7-16(15)18)20(25)24-12-14-6-2-1-5-13(14)10-19(24)21(26)27/h1-8,11,17,19,23H,9-10,12,22H2,(H,26,27)/t17-,19-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 363.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 6918418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).