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

C17H17N3O4 — CID 18645438

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)c1cccnc1
InChIInChI=1S/C11H12N2O2.C6H5NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-6(9)5-2-1-3-7-4-5/h1-4,6,9,13H,5,12H2,(H,14,15);1-4H,(H,8,9)/t9-;/m0./s1
InChIKeyNLHDTVLSEUUSGF-FVGYRXGTSA-N
MW327.34 g/mol
LogP1.90
Rot. Bonds4

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid (PubChem CID 18645438) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid
PubChem CID18645438
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)c1cccnc1
InChIInChI=1S/C11H12N2O2.C6H5NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-6(9)5-2-1-3-7-4-5/h1-4,6,9,13H,5,12H2,(H,14,15);1-4H,(H,8,9)/t9-;/m0./s1
InChIKeyNLHDTVLSEUUSGF-FVGYRXGTSA-N
XLogP1.90
TPSA129.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid (CID 18645438) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.O=C(O)c1cccnc1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid?
The InChIKey is NLHDTVLSEUUSGF-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C6H5NO2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;8-6(9)5-2-1-3-7-4-5/h1-4,6,9,13H,5,12H2,(H,14,15);1-4H,(H,8,9)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.90, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;pyridine-3-carboxylic acid is sourced from PubChem (CID 18645438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).