(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

C14H17Cl2N3O3 — CID 44582650

IUPAC(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O3.2ClH/c15-11(5-10-6-16-7-17-10)12(18)3-9-1-2-13-14(4-9)20-8-19-13;;/h1-2,4,6-7,11H,3,5,8,15H2,(H,16,17);2*1H/t11-;;/m0../s1
InChIKeyADUNUFXTEOVBPY-IDMXKUIJSA-N
MW346.21 g/mol
LogP1.66
Rot. Bonds5

About (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride

(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (PubChem CID 44582650) has the molecular formula C14H17Cl2N3O3 and a molecular weight of 346.21 g/mol. Its IUPAC name is (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
PubChem CID44582650
Molecular FormulaC14H17Cl2N3O3
Molecular Weight346.21 g/mol
Exact Mass345.06
IUPAC Name(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C14H15N3O3.2ClH/c15-11(5-10-6-16-7-17-10)12(18)3-9-1-2-13-14(4-9)20-8-19-13;;/h1-2,4,6-7,11H,3,5,8,15H2,(H,16,17);2*1H/t11-;;/m0../s1
InChIKeyADUNUFXTEOVBPY-IDMXKUIJSA-N
XLogP1.66
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
CID 90664294
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
2-amino-3-(1,3-benzodioxol-5-yl)propanoyl chloride;hydrochloride
CID 21438828
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
2-amino-3-(1H-imidazol-5-yl)propanoic acid;molybdenum
CID 174573236
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;mercury
CID 174719517
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;gallane
CID 173470688
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride (CID 44582650) is (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc2c(c1)OCO2.
What is the InChIKey of (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
The InChIKey is ADUNUFXTEOVBPY-IDMXKUIJSA-N. The full InChI is InChI=1S/C14H15N3O3.2ClH/c15-11(5-10-6-16-7-17-10)12(18)3-9-1-2-13-14(4-9)20-8-19-13;;/h1-2,4,6-7,11H,3,5,8,15H2,(H,16,17);2*1H/t11-;;/m0../s1.
What are the key properties of (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride?
(3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride has a molecular weight of 346.21 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(1,3-benzodioxol-5-yl)-4-(1H-imidazol-5-yl)butan-2-one;dihydrochloride is sourced from PubChem (CID 44582650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).