(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

C22H24N4O5 — CID 11669032

IUPAC(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O3.C11H12N2O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15)/t2*9-/m00/s1
InChIKeyFAOWDORLSUYFGA-XFNAGHOKSA-N
MW424.46 g/mol
LogP1.95
Rot. Bonds6

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 11669032) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
PubChem CID11669032
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESN[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O3.C11H12N2O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15)/t2*9-/m00/s1
InChIKeyFAOWDORLSUYFGA-XFNAGHOKSA-N
XLogP1.95
TPSA178.45 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.46
LogP ≤ 51.95
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid (CID 11669032) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid is N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is FAOWDORLSUYFGA-XFNAGHOKSA-N. The full InChI is InChI=1S/C11H12N2O3.C11H12N2O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16);1-4,6,9,13H,5,12H2,(H,14,15)/t2*9-/m00/s1.
What are the key properties of (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid?
(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 424.46 g/mol, XLogP of 1.95, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 11669032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).