tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate

C30H43NO2 — CID 11812406

IUPACtert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C30H43NO2/c1-23(29(32)33-30(3,4)5)28(21-25-15-9-6-10-16-25)31(22-26-17-11-7-12-18-26)24(2)27-19-13-8-14-20-27/h7-8,11-14,17-20,23-25,28H,6,9-10,15-16,21-22H2,1-5H3/t23-,24+,28+/m0/s1
InChIKeyXSZWFFZRMDNEKZ-VYKTZEHYSA-N
MW449.68 g/mol
LogP7.57
Rot. Bonds9

About tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate

tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate (PubChem CID 11812406) has the molecular formula C30H43NO2 and a molecular weight of 449.68 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
PubChem CID11812406
Molecular FormulaC30H43NO2
Molecular Weight449.68 g/mol
Exact Mass449.33
IUPAC Nametert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
SMILESC[C@H](C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)N(Cc1ccccc1)[C@H](C)c1ccccc1
InChIInChI=1S/C30H43NO2/c1-23(29(32)33-30(3,4)5)28(21-25-15-9-6-10-16-25)31(22-26-17-11-7-12-18-26)24(2)27-19-13-8-14-20-27/h7-8,11-14,17-20,23-25,28H,6,9-10,15-16,21-22H2,1-5H3/t23-,24+,28+/m0/s1
InChIKeyXSZWFFZRMDNEKZ-VYKTZEHYSA-N
XLogP7.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.68
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate with MolForge

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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,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-3-phenyl-2-sulfanylpropanoate
CID 102383915
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
CID 139755556
tert-butyl (2R,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-prop-2-enylhept-6-enoate
CID 135033167
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838
tert-butyl (2S,3S)-2-azido-3-[benzyl-[(1S)-1-phenylethyl]amino]butanoate
CID 11784210
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
trans-tert-butyl (1S,2S)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 140502070
cis-tert-butyl (1S,2R)-2-[benzyl-[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylate
CID 10385071

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate?
The IUPAC name of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate (CID 11812406) is tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate.
What is the SMILES notation for tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate?
The canonical SMILES for tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate is C[C@H](C(=O)OC(C)(C)C)[C@@H](CC1CCCCC1)N(Cc1ccccc1)[C@H](C)c1ccccc1.
What is the InChIKey of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate?
The InChIKey is XSZWFFZRMDNEKZ-VYKTZEHYSA-N. The full InChI is InChI=1S/C30H43NO2/c1-23(29(32)33-30(3,4)5)28(21-25-15-9-6-10-16-25)31(22-26-17-11-7-12-18-26)24(2)27-19-13-8-14-20-27/h7-8,11-14,17-20,23-25,28H,6,9-10,15-16,21-22H2,1-5H3/t23-,24+,28+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate?
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate has a molecular weight of 449.68 g/mol, XLogP of 7.57, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate is sourced from PubChem (CID 11812406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).