tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate

C23H30N4O2 — CID 11784210

IUPACtert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)[C@H](N=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N4O2/c1-17(20-14-10-7-11-15-20)27(16-19-12-8-6-9-13-19)18(2)21(25-26-24)22(28)29-23(3,4)5/h6-15,17-18,21H,16H2,1-5H3/t17-,18-,21-/m0/s1
InChIKeyURLJFZCIIJNYFI-WFXMLNOXSA-N
MW394.52 g/mol
LogP5.66
Rot. Bonds8

About tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate

tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate (PubChem CID 11784210) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
PubChem CID11784210
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Nametert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)[C@H](N=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C23H30N4O2/c1-17(20-14-10-7-11-15-20)27(16-19-12-8-6-9-13-19)18(2)21(25-26-24)22(28)29-23(3,4)5/h6-15,17-18,21H,16H2,1-5H3/t17-,18-,21-/m0/s1
InChIKeyURLJFZCIIJNYFI-WFXMLNOXSA-N
XLogP5.66
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

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 (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
tert-butyl (3R,4S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-4-[tert-butyl(dimethyl)silyl]oxypentanoate
CID 24745405
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 24874016
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate?
The IUPAC name of tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate (CID 11784210) is tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@@H](C)[C@H](N=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate?
The InChIKey is URLJFZCIIJNYFI-WFXMLNOXSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17(20-14-10-7-11-15-20)27(16-19-12-8-6-9-13-19)18(2)21(25-26-24)22(28)29-23(3,4)5/h6-15,17-18,21H,16H2,1-5H3/t17-,18-,21-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate?
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate has a molecular weight of 394.52 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate is sourced from PubChem (CID 11784210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).