(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid

C22H21N3O4 — CID 7097018

IUPAC(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C22H21N3O4/c26-15-6-7-19-17(10-15)14(12-24-19)9-20(22(28)29)25-21(27)8-5-13-11-23-18-4-2-1-3-16(13)18/h1-4,6-7,10-12,20,23-24,26H,5,8-9H2,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyKFGFJXBVUJCIIG-FQEVSTJZSA-N
MW391.43 g/mol
LogP3.10
Rot. Bonds7

About (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid

(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid (PubChem CID 7097018) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
PubChem CID7097018
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid
SMILESO=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIInChI=1S/C22H21N3O4/c26-15-6-7-19-17(10-15)14(12-24-19)9-20(22(28)29)25-21(27)8-5-13-11-23-18-4-2-1-3-16(13)18/h1-4,6-7,10-12,20,23-24,26H,5,8-9H2,(H,25,27)(H,28,29)/t20-/m0/s1
InChIKeyKFGFJXBVUJCIIG-FQEVSTJZSA-N
XLogP3.10
TPSA118.21 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
The IUPAC name of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid (CID 7097018) is (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid.
What is the SMILES notation for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
The canonical SMILES for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid is O=C(CCc1c[nH]c2ccccc12)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.
What is the InChIKey of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
The InChIKey is KFGFJXBVUJCIIG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-15-6-7-19-17(10-15)14(12-24-19)9-20(22(28)29)25-21(27)8-5-13-11-23-18-4-2-1-3-16(13)18/h1-4,6-7,10-12,20,23-24,26H,5,8-9H2,(H,25,27)(H,28,29)/t20-/m0/s1.
What are the key properties of (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid?
(2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(5-hydroxy-1H-indol-3-yl)-2-[3-(1H-indol-3-yl)propanoylamino]propanoic acid is sourced from PubChem (CID 7097018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).