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

C21H19N3O5 — CID 54296041

IUPAC(2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(OC(=O)Cc3c[nH]c4ccc(O)cc34)cc12)C(=O)O
InChIInChI=1S/C21H19N3O5/c22-17(21(27)28)5-11-9-23-19-4-2-14(8-16(11)19)29-20(26)6-12-10-24-18-3-1-13(25)7-15(12)18/h1-4,7-10,17,23-25H,5-6,22H2,(H,27,28)/t17-/m0/s1
InChIKeySAWKZTIFCJQPSC-KRWDZBQOSA-N
MW393.40 g/mol
LogP2.46
Rot. Bonds6

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

(2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid (PubChem CID 54296041) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid
PubChem CID54296041
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name(2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(OC(=O)Cc3c[nH]c4ccc(O)cc34)cc12)C(=O)O
InChIInChI=1S/C21H19N3O5/c22-17(21(27)28)5-11-9-23-19-4-2-14(8-16(11)19)29-20(26)6-12-10-24-18-3-1-13(25)7-15(12)18/h1-4,7-10,17,23-25H,5-6,22H2,(H,27,28)/t17-/m0/s1
InChIKeySAWKZTIFCJQPSC-KRWDZBQOSA-N
XLogP2.46
TPSA141.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

Oxitriptan
CID 439280
5-Hydroxyindoleacetic Acid
CID 1826
(+-)-5-Hydroxytryptophan
CID 144
5-Methoxyindoleacetic acid
CID 18986
5-Methoxytryptophan
CID 151018
Go 6983
CID 3499
(2S)-2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 6971044
Violacein
CID 11053
4-(1-Benzyl-3-carbamoylmethyl-2-methyl-1H-indol-5-yloxy)-butyric acid
CID 3710
2-ammonio-3-(5-hydroxy-1H-indol-3-yl)propanoate
CID 25243949
5-Acetoxy-N,N-dimethyltryptamine
CID 15480709
5-Benzyloxy-3-(2-hydroxyethyl)indole
CID 744849

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid (CID 54296041) is (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid is N[C@@H](Cc1c[nH]c2ccc(OC(=O)Cc3c[nH]c4ccc(O)cc34)cc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid?
The InChIKey is SAWKZTIFCJQPSC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H19N3O5/c22-17(21(27)28)5-11-9-23-19-4-2-14(8-16(11)19)29-20(26)6-12-10-24-18-3-1-13(25)7-15(12)18/h1-4,7-10,17,23-25H,5-6,22H2,(H,27,28)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid?
(2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid has a molecular weight of 393.40 g/mol, XLogP of 2.46, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[5-[2-(5-hydroxy-1H-indol-3-yl)acetyl]oxy-1H-indol-3-yl]propanoic acid is sourced from PubChem (CID 54296041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).