(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one

C17H17N3O2 — CID 122459100

IUPAC(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Cc1c(O)ccc2ccccc12
InChIInChI=1S/C17H17N3O2/c18-15(7-12-9-19-10-20-12)17(22)8-14-13-4-2-1-3-11(13)5-6-16(14)21/h1-6,9-10,15,21H,7-8,18H2,(H,19,20)/t15-/m0/s1
InChIKeyZVSOOFLMZLUZFL-HNNXBMFYSA-N
MW295.34 g/mol
LogP1.95
Rot. Bonds5

About (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one

(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one (PubChem CID 122459100) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one
PubChem CID122459100
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one
SMILESN[C@@H](Cc1cnc[nH]1)C(=O)Cc1c(O)ccc2ccccc12
InChIInChI=1S/C17H17N3O2/c18-15(7-12-9-19-10-20-12)17(22)8-14-13-4-2-1-3-11(13)5-6-16(14)21/h1-6,9-10,15,21H,7-8,18H2,(H,19,20)/t15-/m0/s1
InChIKeyZVSOOFLMZLUZFL-HNNXBMFYSA-N
XLogP1.95
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
CID 44582648
(3R)-3-amino-4-(1H-imidazol-5-yl)-1-phenylbutan-2-one
CID 22803161
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 46207139
(2S)-2-[(2-hydroxynaphthalen-1-yl)methylideneamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 135508465
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-hydroxybenzoic acid
CID 70116940
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 688489
(2R)-2-amino-3-(1H-imidazol-5-yl)propanamide
CID 22877832
(2S)-2-amino-3-((2,4-13C2)1H-imidazol-5-yl)(113C)propanoic acid
CID 102176482

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one?
The IUPAC name of (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one (CID 122459100) is (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one?
The canonical SMILES for (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one is N[C@@H](Cc1cnc[nH]1)C(=O)Cc1c(O)ccc2ccccc12.
What is the InChIKey of (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one?
The InChIKey is ZVSOOFLMZLUZFL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17N3O2/c18-15(7-12-9-19-10-20-12)17(22)8-14-13-4-2-1-3-11(13)5-6-16(14)21/h1-6,9-10,15,21H,7-8,18H2,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one?
(3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one has a molecular weight of 295.34 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-1-(2-hydroxynaphthalen-1-yl)-4-(1H-imidazol-5-yl)butan-2-one is sourced from PubChem (CID 122459100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).