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

C14H16N4O2 — CID 67466558

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.c1c[nH]cn1
InChIInChI=1S/C11H12N2O2.C3H4N2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-5-3-4-1/h1-4,6,9,13H,5,12H2,(H,14,15);1-3H,(H,4,5)/t9-;/m0./s1
InChIKeyDSGVCELGPOSORZ-FVGYRXGTSA-N
MW272.31 g/mol
LogP1.53
Rot. Bonds3

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

(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole (PubChem CID 67466558) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole
PubChem CID67466558
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.c1c[nH]cn1
InChIInChI=1S/C11H12N2O2.C3H4N2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-5-3-4-1/h1-4,6,9,13H,5,12H2,(H,14,15);1-3H,(H,4,5)/t9-;/m0./s1
InChIKeyDSGVCELGPOSORZ-FVGYRXGTSA-N
XLogP1.53
TPSA107.79 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole (CID 67466558) is (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O.c1c[nH]cn1.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole?
The InChIKey is DSGVCELGPOSORZ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O2.C3H4N2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;1-2-5-3-4-1/h1-4,6,9,13H,5,12H2,(H,14,15);1-3H,(H,4,5)/t9-;/m0./s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole?
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;1H-imidazole has a molecular weight of 272.31 g/mol, XLogP of 1.53, 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;1H-imidazole is sourced from PubChem (CID 67466558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).