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

C33H36N6O7 — CID 70172923

IUPAC(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O3.2C11H12N2O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;2*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);2*1-4,6,9,13H,5,12H2,(H,14,15)/t2*9-;/m00./s1
InChIKeyIVFXTJSXXGTHRR-NAWJVIAPSA-N
MW628.69 g/mol
LogP3.07
Rot. Bonds9

About (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;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;2-amino-3-(1H-indol-3-yl)propanoic acid (PubChem CID 70172923) has the molecular formula C33H36N6O7 and a molecular weight of 628.69 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;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;2-amino-3-(1H-indol-3-yl)propanoic acid
PubChem CID70172923
Molecular FormulaC33H36N6O7
Molecular Weight628.69 g/mol
Exact Mass628.26
IUPAC Name(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid
SMILESNC(Cc1c[nH]c2ccccc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C11H12N2O3.2C11H12N2O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;2*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);2*1-4,6,9,13H,5,12H2,(H,14,15)/t2*9-;/m00./s1
InChIKeyIVFXTJSXXGTHRR-NAWJVIAPSA-N
XLogP3.07
TPSA257.56 Ų
H-Bond Donors10
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.69
LogP ≤ 53.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 107

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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;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;2-amino-3-(1H-indol-3-yl)propanoic acid (CID 70172923) is (2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;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;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;2-amino-3-(1H-indol-3-yl)propanoic acid is NC(Cc1c[nH]c2ccccc12)C(=O)O.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;2-amino-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IVFXTJSXXGTHRR-NAWJVIAPSA-N. The full InChI is InChI=1S/C11H12N2O3.2C11H12N2O2/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10;2*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);2*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;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;2-amino-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 628.69 g/mol, XLogP of 3.07, 9 rotatable bonds, 10 hydrogen bond donors, and 7 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;2-amino-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 70172923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).