(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one

C20H28N2O2 — CID 70568208

IUPAC(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one
SMILESN[C@@H](Cc1ccccc1)C(=O)C(O)C12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C20H28N2O2/c21-16(7-13-4-2-1-3-5-13)17(23)18(24)19-8-14-6-15(9-19)11-20(22,10-14)12-19/h1-5,14-16,18,24H,6-12,21-22H2/t14?,15?,16-,18?,19?,20?/m0/s1
InChIKeyFKTOXGPHSVAINB-NALRYKRRSA-N
MW328.46 g/mol
LogP1.78
Rot. Bonds5

About (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one

(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one (PubChem CID 70568208) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one
PubChem CID70568208
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one
SMILESN[C@@H](Cc1ccccc1)C(=O)C(O)C12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C20H28N2O2/c21-16(7-13-4-2-1-3-5-13)17(23)18(24)19-8-14-6-15(9-19)11-20(22,10-14)12-19/h1-5,14-16,18,24H,6-12,21-22H2/t14?,15?,16-,18?,19?,20?/m0/s1
InChIKeyFKTOXGPHSVAINB-NALRYKRRSA-N
XLogP1.78
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate
CID 88764230
1-(1-adamantyl)-2-phenylethanamine
CID 63416547
(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane
CID 10063306
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
2,8-diamino-4,6-dichloro-1,9-diphenylnonane-3,5,7-trione
CID 87841001
(3S)-1,3-diamino-4-phenylbutan-2-one
CID 69216452
(2S)-2-amino-3-phenylpropanoic acid;niobium
CID 175055112
(2S)-2-amino-3-phenylpropanoic acid;azane
CID 163512949
2-amino-3-phenylpropanoic acid;azane
CID 174393642
(2S)-2-amino-3-phenylpropanoic acid;astatane
CID 174857071
(2S)-2-amino-3-phenylpropanoic acid;λ2-stannane
CID 175107963
2-amino-N-(3,5-dimethylcyclohexyl)-3-phenylpropanamide
CID 64732718

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one?
The IUPAC name of (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one (CID 70568208) is (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one.
What is the SMILES notation for (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one?
The canonical SMILES for (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one is N[C@@H](Cc1ccccc1)C(=O)C(O)C12CC3CC(CC(N)(C3)C1)C2.
What is the InChIKey of (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one?
The InChIKey is FKTOXGPHSVAINB-NALRYKRRSA-N. The full InChI is InChI=1S/C20H28N2O2/c21-16(7-13-4-2-1-3-5-13)17(23)18(24)19-8-14-6-15(9-19)11-20(22,10-14)12-19/h1-5,14-16,18,24H,6-12,21-22H2/t14?,15?,16-,18?,19?,20?/m0/s1.
What are the key properties of (3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one?
(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one has a molecular weight of 328.46 g/mol, XLogP of 1.78, 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-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one is sourced from PubChem (CID 70568208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).