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

C24H33NO2 — CID 131736615

IUPACtert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H33NO2/c1-18(23(26)27-24(4,5)6)19(2)25(17-21-13-9-7-10-14-21)20(3)22-15-11-8-12-16-22/h7-16,18-20H,17H2,1-6H3/t18-,19-,20-/m0/s1
InChIKeyIXUKARCRLXNZKI-UFYCRDLUSA-N
MW367.53 g/mol
LogP5.62
Rot. Bonds7

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

tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate (PubChem CID 131736615) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
PubChem CID131736615
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Nametert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1
InChIInChI=1S/C24H33NO2/c1-18(23(26)27-24(4,5)6)19(2)25(17-21-13-9-7-10-14-21)20(3)22-15-11-8-12-16-22/h7-16,18-20H,17H2,1-6H3/t18-,19-,20-/m0/s1
InChIKeyIXUKARCRLXNZKI-UFYCRDLUSA-N
XLogP5.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate with MolForge

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Related Compounds

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 (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
tert-butyl (2R,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
3-amino-2-methylbutanoic acid;methyl 3-[benzyl(1-phenylethyl)amino]-2-methylbutanoate
CID 54257950
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl (3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-diazobutanoate
CID 135405833
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
tert-butyl 3-hydroxy-2-methyl-3-phenylpropanoate
CID 571985
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate?
The IUPAC name of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate (CID 131736615) is tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate is C[C@H](C(=O)OC(C)(C)C)[C@H](C)N(Cc1ccccc1)[C@@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate?
The InChIKey is IXUKARCRLXNZKI-UFYCRDLUSA-N. The full InChI is InChI=1S/C24H33NO2/c1-18(23(26)27-24(4,5)6)19(2)25(17-21-13-9-7-10-14-21)20(3)22-15-11-8-12-16-22/h7-16,18-20H,17H2,1-6H3/t18-,19-,20-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate?
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate has a molecular weight of 367.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-methylbutanoate is sourced from PubChem (CID 131736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).