(2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide

C23H30N4O2 — CID 86658399

IUPAC(2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CN=[N+]=[N-])NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C23H30N4O2/c1-4-8-17(2)16-29-21-13-11-20(12-14-21)22(15-25-27-24)26-23(28)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22H,4,8,15-16H2,1-3H3,(H,26,28)/t17?,18-,22-/m0/s1
InChIKeyBVEORGJATDQLTJ-RBENRJQXSA-N
MW394.52 g/mol
LogP5.77
Rot. Bonds11

About (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide

(2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide (PubChem CID 86658399) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
PubChem CID86658399
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name(2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide
SMILESCCCC(C)COc1ccc([C@H](CN=[N+]=[N-])NC(=O)[C@@H](C)c2ccccc2)cc1
InChIInChI=1S/C23H30N4O2/c1-4-8-17(2)16-29-21-13-11-20(12-14-21)22(15-25-27-24)26-23(28)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22H,4,8,15-16H2,1-3H3,(H,26,28)/t17?,18-,22-/m0/s1
InChIKeyBVEORGJATDQLTJ-RBENRJQXSA-N
XLogP5.77
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.77
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)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
The IUPAC name of (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide (CID 86658399) is (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide is CCCC(C)COc1ccc([C@H](CN=[N+]=[N-])NC(=O)[C@@H](C)c2ccccc2)cc1.
What is the InChIKey of (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
The InChIKey is BVEORGJATDQLTJ-RBENRJQXSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-4-8-17(2)16-29-21-13-11-20(12-14-21)22(15-25-27-24)26-23(28)18(3)19-9-6-5-7-10-19/h5-7,9-14,17-18,22H,4,8,15-16H2,1-3H3,(H,26,28)/t17?,18-,22-/m0/s1.
What are the key properties of (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide?
(2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide has a molecular weight of 394.52 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-2-azido-1-[4-(2-methylpentoxy)phenyl]ethyl]-2-phenylpropanamide is sourced from PubChem (CID 86658399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).