tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate

C23H29N3O2 — CID 135405833

IUPACtert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
SMILESC[C@@H](C(=[N+]=[N-])C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-17(20-14-10-7-11-15-20)26(16-19-12-8-6-9-13-19)18(2)21(25-24)22(27)28-23(3,4)5/h6-15,17-18H,16H2,1-5H3/t17-,18-/m0/s1
InChIKeyRUYAIBWAKRBTDF-ROUUACIJSA-N
MW379.50 g/mol
LogP4.65
Rot. Bonds7

About tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate

tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate (PubChem CID 135405833) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
PubChem CID135405833
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Nametert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
SMILESC[C@@H](C(=[N+]=[N-])C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C23H29N3O2/c1-17(20-14-10-7-11-15-20)26(16-19-12-8-6-9-13-19)18(2)21(25-24)22(27)28-23(3,4)5/h6-15,17-18H,16H2,1-5H3/t17-,18-/m0/s1
InChIKeyRUYAIBWAKRBTDF-ROUUACIJSA-N
XLogP4.65
TPSA65.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate 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

tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736615
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
CID 131736616
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
tert-butyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-(2-propan-2-ylsulfonylphenyl)propanoate
CID 58789289
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate?
The IUPAC name of tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate (CID 135405833) is tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate?
The canonical SMILES for tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate is C[C@@H](C(=[N+]=[N-])C(=O)OC(C)(C)C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate?
The InChIKey is RUYAIBWAKRBTDF-ROUUACIJSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-17(20-14-10-7-11-15-20)26(16-19-12-8-6-9-13-19)18(2)21(25-24)22(27)28-23(3,4)5/h6-15,17-18H,16H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate?
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate has a molecular weight of 379.50 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate is sourced from PubChem (CID 135405833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).