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

C21H21N3O3 — CID 45486912

IUPAC(3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C21H21N3O3/c22-17(11-16-9-14-6-3-4-8-18(14)23-16)20(25)24-12-15-7-2-1-5-13(15)10-19(24)21(26)27/h1-9,17,19,23H,10-12,22H2,(H,26,27)/t17-,19-/m0/s1
InChIKeyQAWNQARUXUZHCB-HKUYNNGSSA-N
MW363.42 g/mol
LogP2.08
Rot. Bonds4

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

(3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 45486912) 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-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID45486912
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESN[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C21H21N3O3/c22-17(11-16-9-14-6-3-4-8-18(14)23-16)20(25)24-12-15-7-2-1-5-13(15)10-19(24)21(26)27/h1-9,17,19,23H,10-12,22H2,(H,26,27)/t17-,19-/m0/s1
InChIKeyQAWNQARUXUZHCB-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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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 45486912) is (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QAWNQARUXUZHCB-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H21N3O3/c22-17(11-16-9-14-6-3-4-8-18(14)23-16)20(25)24-12-15-7-2-1-5-13(15)10-19(24)21(26)27/h1-9,17,19,23H,10-12,22H2,(H,26,27)/t17-,19-/m0/s1.
What are the key properties of (3S)-2-[(2S)-2-amino-3-(1H-indol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2S)-2-amino-3-(1H-indol-2-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-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 45486912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).