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

C21H21N3O3 — CID 46216854

IUPAC(2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H21N3O3/c25-20(18-10-13-5-1-2-7-15(13)12-22-18)24-19(21(26)27)11-16-9-14-6-3-4-8-17(14)23-16/h1-9,18-19,22-23H,10-12H2,(H,24,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyPEGPSDJOQMWZAB-OALUTQOASA-N
MW363.42 g/mol
LogP1.99
Rot. Bonds5

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

(2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 46216854) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID46216854
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid
SMILESO=C(O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1
InChIInChI=1S/C21H21N3O3/c25-20(18-10-13-5-1-2-7-15(13)12-22-18)24-19(21(26)27)11-16-9-14-6-3-4-8-17(14)23-16/h1-9,18-19,22-23H,10-12H2,(H,24,25)(H,26,27)/t18-,19-/m0/s1
InChIKeyPEGPSDJOQMWZAB-OALUTQOASA-N
XLogP1.99
TPSA94.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 51.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

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CID 100094
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CID 4255608
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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid (CID 46216854) is (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid is O=C(O)[C@H](Cc1cc2ccccc2[nH]1)NC(=O)[C@@H]1Cc2ccccc2CN1.
What is the InChIKey of (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is PEGPSDJOQMWZAB-OALUTQOASA-N. The full InChI is InChI=1S/C21H21N3O3/c25-20(18-10-13-5-1-2-7-15(13)12-22-18)24-19(21(26)27)11-16-9-14-6-3-4-8-17(14)23-16/h1-9,18-19,22-23H,10-12H2,(H,24,25)(H,26,27)/t18-,19-/m0/s1.
What are the key properties of (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid?
(2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 363.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-indol-2-yl)-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 46216854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).