(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one

C19H28N4O — CID 24793503

IUPAC(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C19H28N4O/c1-19(2,3)16-9-10-18(24)23(12-11-16)17(14-21-22-20)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyDJCBRYTTZUVKDB-IRXDYDNUSA-N
MW328.46 g/mol
LogP4.58
Rot. Bonds5

About (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one

(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one (PubChem CID 24793503) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one.

Molecular Properties

Compound Name(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
PubChem CID24793503
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one
SMILESCC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1
InChIInChI=1S/C19H28N4O/c1-19(2,3)16-9-10-18(24)23(12-11-16)17(14-21-22-20)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17-/m0/s1
InChIKeyDJCBRYTTZUVKDB-IRXDYDNUSA-N
XLogP4.58
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one?
The IUPAC name of (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one (CID 24793503) is (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one.
What is the SMILES notation for (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one?
The canonical SMILES for (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one is CC(C)(C)[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1.
What is the InChIKey of (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one?
The InChIKey is DJCBRYTTZUVKDB-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H28N4O/c1-19(2,3)16-9-10-18(24)23(12-11-16)17(14-21-22-20)13-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one?
(5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one has a molecular weight of 328.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-[(2S)-1-azido-3-phenylpropan-2-yl]-5-tert-butylazepan-2-one is sourced from PubChem (CID 24793503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).