tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate

C25H42N2O5 — CID 163246300

IUPACtert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CN(CC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C25H42N2O5/c1-18(2)14-20(26-23(30)32-25(6,7)8)21(28)16-27(15-19-12-10-9-11-13-19)17-22(29)31-24(3,4)5/h9-13,18,20-21,28H,14-17H2,1-8H3,(H,26,30)/t20-,21-/m1/s1
InChIKeyIEVTYHMYANYCCK-NHCUHLMSSA-N
MW450.62 g/mol
LogP4.13
Rot. Bonds10

About tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate

tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate (PubChem CID 163246300) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
PubChem CID163246300
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Nametert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate
SMILESCC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CN(CC(=O)OC(C)(C)C)Cc1ccccc1
InChIInChI=1S/C25H42N2O5/c1-18(2)14-20(26-23(30)32-25(6,7)8)21(28)16-27(15-19-12-10-9-11-13-19)17-22(29)31-24(3,4)5/h9-13,18,20-21,28H,14-17H2,1-8H3,(H,26,30)/t20-,21-/m1/s1
InChIKeyIEVTYHMYANYCCK-NHCUHLMSSA-N
XLogP4.13
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate 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 N-[(2R,3S)-1-(dibenzylamino)-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57059484
ethyl 2-[benzyl-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]acetate
CID 175456215
[(2S)-4-[benzyl-[(3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-3-oxo-1-phenylbutan-2-yl]-tert-butylcarbamic acid
CID 57366709
2-[benzyl-[(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexyl]amino]acetic acid
CID 163245957
tert-butyl N-[(2S,3S)-3-hydroxy-4-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10813492
tert-butyl 2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]-[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]acetate
CID 57029548
ethyl (3S,4S)-3-hydroxy-4-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-6-methylheptanoate
CID 11071063
tert-butyl N-[(2R,3R)-3-[benzyl(hydroxy)amino]-1-hydroxybutan-2-yl]carbamate
CID 130848205
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
[(2S,3S)-3-hydroxy-4-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]-methylamino]-1-phenylbutan-2-yl]carbamic acid
CID 70052352
2,2-dimethylpropyl N-[(2S,3R)-4-[benzyl-[(2R,3S)-3-(2,2-dimethylpropoxycarbonylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 10327048

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate (CID 163246300) is tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate is CC(C)C[C@@H](NC(=O)OC(C)(C)C)[C@H](O)CN(CC(=O)OC(C)(C)C)Cc1ccccc1.
What is the InChIKey of tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate?
The InChIKey is IEVTYHMYANYCCK-NHCUHLMSSA-N. The full InChI is InChI=1S/C25H42N2O5/c1-18(2)14-20(26-23(30)32-25(6,7)8)21(28)16-27(15-19-12-10-9-11-13-19)17-22(29)31-24(3,4)5/h9-13,18,20-21,28H,14-17H2,1-8H3,(H,26,30)/t20-,21-/m1/s1.
What are the key properties of tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate?
tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate has a molecular weight of 450.62 g/mol, XLogP of 4.13, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[(2R,3R)-2-hydroxy-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]amino]acetate is sourced from PubChem (CID 163246300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).