tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate

C24H31NO3 — CID 10927048

IUPACtert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
SMILESC[C@@H](C(=O)CCC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-19(22(26)15-16-23(27)28-24(2,3)4)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3/t19-/m0/s1
InChIKeySKDVDHXYAXNNJU-IBGZPJMESA-N
MW381.52 g/mol
LogP4.77
Rot. Bonds9

About tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate

tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate (PubChem CID 10927048) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
PubChem CID10927048
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate
SMILESC[C@@H](C(=O)CCC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C24H31NO3/c1-19(22(26)15-16-23(27)28-24(2,3)4)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3/t19-/m0/s1
InChIKeySKDVDHXYAXNNJU-IBGZPJMESA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[benzyl(propan-2-yl)amino]propanoate
CID 115590839
tert-butyl (4S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 22868419
tert-butyl (4S,5S)-5-(dibenzylamino)-4-hydroxyhexanoate
CID 10959952
(2R)-2-(dibenzylamino)pentan-3-one
CID 11219765
tert-butyl (3R,4R)-4-(dibenzylamino)-3-hydroxy-5-methylhexanoate
CID 10596976
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 53399063
(2R)-2-(dibenzylamino)propanoic acid
CID 10754456
tert-butyl N-benzyl-N-(3-oxobutan-2-yl)carbamate
CID 130815225
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
1-O-benzyl 4-O-tert-butyl 2-(dibenzylamino)butanedioate
CID 22956966
tert-butyl 4-oxo-4-(1-phenylpropan-2-ylamino)butanoate
CID 106707409
methyl 2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 14200640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate?
The IUPAC name of tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate (CID 10927048) is tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate.
What is the SMILES notation for tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate?
The canonical SMILES for tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate is C[C@@H](C(=O)CCC(=O)OC(C)(C)C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate?
The InChIKey is SKDVDHXYAXNNJU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31NO3/c1-19(22(26)15-16-23(27)28-24(2,3)4)25(17-20-11-7-5-8-12-20)18-21-13-9-6-10-14-21/h5-14,19H,15-18H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate?
tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate has a molecular weight of 381.52 g/mol, XLogP of 4.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-(dibenzylamino)-4-oxohexanoate is sourced from PubChem (CID 10927048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).