(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium

C21H32N4O2 — CID 141498286

IUPAC(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.[N-]=[N+]=N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H23N.C9H9N3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h11-13H,1-10H2;1-5,8H,6H2,(H,13,14)/t;8-/m.0/s1
InChIKeyAKAIZEHUGUEJRK-WDBKTSHHSA-N
MW372.51 g/mol
LogP2.87
Rot. Bonds6

About (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium

(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium (PubChem CID 141498286) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium.

Molecular Properties

Compound Name(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium
PubChem CID141498286
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium
SMILESC1CCC([NH2+]C2CCCCC2)CC1.[N-]=[N+]=N[C@@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C12H23N.C9H9N3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h11-13H,1-10H2;1-5,8H,6H2,(H,13,14)/t;8-/m.0/s1
InChIKeyAKAIZEHUGUEJRK-WDBKTSHHSA-N
XLogP2.87
TPSA105.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium?
The IUPAC name of (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium (CID 141498286) is (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium.
What is the SMILES notation for (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium?
The canonical SMILES for (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium is C1CCC([NH2+]C2CCCCC2)CC1.[N-]=[N+]=N[C@@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium?
The InChIKey is AKAIZEHUGUEJRK-WDBKTSHHSA-N. The full InChI is InChI=1S/C12H23N.C9H9N3O2/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h11-13H,1-10H2;1-5,8H,6H2,(H,13,14)/t;8-/m.0/s1.
What are the key properties of (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium?
(2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium has a molecular weight of 372.51 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-3-phenylpropanoate;dicyclohexylazanium is sourced from PubChem (CID 141498286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).