tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate

C28H33NO2S — CID 102383915

IUPACtert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1ccccc1)[C@@H](S)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO2S/c1-21(23-16-10-6-11-17-23)29(20-22-14-8-5-9-15-22)25(24-18-12-7-13-19-24)26(32)27(30)31-28(2,3)4/h5-19,21,25-26,32H,20H2,1-4H3/t21-,25-,26-/m1/s1
InChIKeyVSJHLVBSUOWMJB-LPPUWEFUSA-N
MW447.64 g/mol
LogP6.63
Rot. Bonds8

About tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate

tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate (PubChem CID 102383915) has the molecular formula C28H33NO2S and a molecular weight of 447.64 g/mol. Its IUPAC name is tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
PubChem CID102383915
Molecular FormulaC28H33NO2S
Molecular Weight447.64 g/mol
Exact Mass447.22
IUPAC Nametert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
SMILESC[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1ccccc1)[C@@H](S)C(=O)OC(C)(C)C
InChIInChI=1S/C28H33NO2S/c1-21(23-16-10-6-11-17-23)29(20-22-14-8-5-9-15-22)25(24-18-12-7-13-19-24)26(32)27(30)31-28(2,3)4/h5-19,21,25-26,32H,20H2,1-4H3/t21-,25-,26-/m1/s1
InChIKeyVSJHLVBSUOWMJB-LPPUWEFUSA-N
XLogP6.63
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.64
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate 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)-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,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
(4S)-4-[(S)-[benzyl-[(1R)-1-phenylethyl]amino]-pyridin-3-ylmethyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 24874016
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
methyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-hydroxy-3-phenylpropanoate
CID 10023243
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
methyl 3-[benzyl(1-phenylethyl)amino]-2-[[benzyl(1-phenylethyl)amino]methyl]-3-phenylpropanoate
CID 135014285
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate?
The IUPAC name of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate (CID 102383915) is tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate.
What is the SMILES notation for tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate?
The canonical SMILES for tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate is C[C@H](c1ccccc1)N(Cc1ccccc1)[C@H](c1ccccc1)[C@@H](S)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate?
The InChIKey is VSJHLVBSUOWMJB-LPPUWEFUSA-N. The full InChI is InChI=1S/C28H33NO2S/c1-21(23-16-10-6-11-17-23)29(20-22-14-8-5-9-15-22)25(24-18-12-7-13-19-24)26(32)27(30)31-28(2,3)4/h5-19,21,25-26,32H,20H2,1-4H3/t21-,25-,26-/m1/s1.
What are the key properties of tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate?
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate has a molecular weight of 447.64 g/mol, XLogP of 6.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate is sourced from PubChem (CID 102383915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).