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

C17H18N2O3 — CID 160637775

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.Oc1ccccc1
InChIInChI=1S/C11H12N2O2.C6H6O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-6-4-2-1-3-5-6/h1-4,6,9,13H,5,12H2,(H,14,15);1-5,7H/t9-;/m0./s1
InChIKeyRITODGGSDLAIRR-FVGYRXGTSA-N
MW298.34 g/mol
LogP2.51
Rot. Bonds3

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol (PubChem CID 160637775) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
PubChem CID160637775
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.Oc1ccccc1
InChIInChI=1S/C11H12N2O2.C6H6O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-6-4-2-1-3-5-6/h1-4,6,9,13H,5,12H2,(H,14,15);1-5,7H/t9-;/m0./s1
InChIKeyRITODGGSDLAIRR-FVGYRXGTSA-N
XLogP2.51
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

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2-amino-3-(1H-indol-3-yl)propanoic acid;2-aminopropanoic acid
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2-amino-3-(1H-indol-3-yl)propanoic acid;sulfuric acid
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acetaldehyde;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid
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CID 121440286
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol (CID 160637775) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.Oc1ccccc1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol?
The InChIKey is RITODGGSDLAIRR-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H6O/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;7-6-4-2-1-3-5-6/h1-4,6,9,13H,5,12H2,(H,14,15);1-5,7H/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol has a molecular weight of 298.34 g/mol, XLogP of 2.51, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;phenol is sourced from PubChem (CID 160637775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).