tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate

C25H35NO3 — CID 10596976

IUPACtert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
SMILESCC(C)[C@H]([C@H](O)CC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO3/c1-19(2)24(22(27)16-23(28)29-25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,22,24,27H,16-18H2,1-5H3/t22-,24-/m1/s1
InChIKeyABHRISAGCBWHSS-ISKFKSNPSA-N
MW397.56 g/mol
LogP4.81
Rot. Bonds9

About tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate

tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate (PubChem CID 10596976) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
PubChem CID10596976
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Nametert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
SMILESCC(C)[C@H]([C@H](O)CC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H35NO3/c1-19(2)24(22(27)16-23(28)29-25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,22,24,27H,16-18H2,1-5H3/t22-,24-/m1/s1
InChIKeyABHRISAGCBWHSS-ISKFKSNPSA-N
XLogP4.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
CID 10927048
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2R,4R,5S)-5-(dibenzylamino)-6-methylheptane-2,4-diol
CID 101401413
ethyl (3S,4S)-4-(dibenzylamino)-3-hydroxy-5-phenylpentanoate
CID 14463509
tert-butyl 3-[benzyl(2-phenylethyl)amino]heptanoate
CID 174971253
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate?
The IUPAC name of tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate (CID 10596976) is tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate?
The canonical SMILES for tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate is CC(C)[C@H]([C@H](O)CC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate?
The InChIKey is ABHRISAGCBWHSS-ISKFKSNPSA-N. The full InChI is InChI=1S/C25H35NO3/c1-19(2)24(22(27)16-23(28)29-25(3,4)5)26(17-20-12-8-6-9-13-20)18-21-14-10-7-11-15-21/h6-15,19,22,24,27H,16-18H2,1-5H3/t22-,24-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate?
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate has a molecular weight of 397.56 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate is sourced from PubChem (CID 10596976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).