tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate

C18H24N2O5 — CID 57449423

IUPACtert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
SMILESCOc1ccc2c(c1)N(CC(N)=O)C(=O)[C@@H](C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)13-8-6-11-5-7-12(24-4)9-14(11)20(16(13)22)10-15(19)21/h5,7,9,13H,6,8,10H2,1-4H3,(H2,19,21)/t13-/m0/s1
InChIKeyVKBVEOGCWLTJMH-ZDUSSCGKSA-N
MW348.40 g/mol
LogP1.42
Rot. Bonds4

About tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate

tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate (PubChem CID 57449423) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
PubChem CID57449423
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Nametert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
SMILESCOc1ccc2c(c1)N(CC(N)=O)C(=O)[C@@H](C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)13-8-6-11-5-7-12(24-4)9-14(11)20(16(13)22)10-15(19)21/h5,7,9,13H,6,8,10H2,1-4H3,(H2,19,21)/t13-/m0/s1
InChIKeyVKBVEOGCWLTJMH-ZDUSSCGKSA-N
XLogP1.42
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate (CID 57449423) is tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate is COc1ccc2c(c1)N(CC(N)=O)C(=O)[C@@H](C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
The InChIKey is VKBVEOGCWLTJMH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-18(2,3)25-17(23)13-8-6-11-5-7-12(24-4)9-14(11)20(16(13)22)10-15(19)21/h5,7,9,13H,6,8,10H2,1-4H3,(H2,19,21)/t13-/m0/s1.
What are the key properties of tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate?
tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate is sourced from PubChem (CID 57449423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).