[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate

C20H26N2O3 — CID 88764230

IUPAC[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)C12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C20H26N2O3/c21-16(7-13-4-2-1-3-5-13)17(23)25-18(24)19-8-14-6-15(9-19)11-20(22,10-14)12-19/h1-5,14-16H,6-12,21-22H2/t14?,15?,16-,19?,20?/m0/s1
InChIKeyIMVABPQPYTWIHL-WILFJHKZSA-N
MW342.44 g/mol
LogP1.92
Rot. Bonds4

About [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate

[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate (PubChem CID 88764230) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate
PubChem CID88764230
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate
SMILESN[C@@H](Cc1ccccc1)C(=O)OC(=O)C12CC3CC(CC(N)(C3)C1)C2
InChIInChI=1S/C20H26N2O3/c21-16(7-13-4-2-1-3-5-13)17(23)25-18(24)19-8-14-6-15(9-19)11-20(22,10-14)12-19/h1-5,14-16H,6-12,21-22H2/t14?,15?,16-,19?,20?/m0/s1
InChIKeyIMVABPQPYTWIHL-WILFJHKZSA-N
XLogP1.92
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-amino-1-(3-amino-1-adamantyl)-1-hydroxy-4-phenylbutan-2-one
CID 70568208
CID 175525029
CID 175525029
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
(2S)-2-amino-3-phenylpropanoic acid;1-boratricyclo[3.3.1.13,7]decane
CID 10063306
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] (5S,7S)-3-acetamidoadamantane-1-carboxylate
CID 98244288
ethyl (2S)-2-amino-3-phenylpropanoate;hypochlorous acid
CID 69027171
methyl (2S)-2-(adamantane-1-carbonylamino)-3-phenylpropanoate
CID 7116346
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
[(2S)-2-amino-3-(4-fluorophenyl)propanoyl] (2S)-2-amino-3-phenylpropanoate
CID 57161238
(4,4-dimethylcyclohexyl) 2-amino-3-phenylpropanoate
CID 114341404
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
3-phenylpropanoyl (2S)-2-amino-3-phenylpropanoate
CID 90751504

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate?
The IUPAC name of [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate (CID 88764230) is [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate.
What is the SMILES notation for [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate?
The canonical SMILES for [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate is N[C@@H](Cc1ccccc1)C(=O)OC(=O)C12CC3CC(CC(N)(C3)C1)C2.
What is the InChIKey of [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate?
The InChIKey is IMVABPQPYTWIHL-WILFJHKZSA-N. The full InChI is InChI=1S/C20H26N2O3/c21-16(7-13-4-2-1-3-5-13)17(23)25-18(24)19-8-14-6-15(9-19)11-20(22,10-14)12-19/h1-5,14-16H,6-12,21-22H2/t14?,15?,16-,19?,20?/m0/s1.
What are the key properties of [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate?
[(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-amino-3-phenylpropanoyl] 3-aminoadamantane-1-carboxylate is sourced from PubChem (CID 88764230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).