tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate

C18H27NO3 — CID 159506987

IUPACtert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
SMILESCN[C@H](C)C(=O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-13(19-5)16(20)12-15(17(21)22-18(2,3)4)11-14-9-7-6-8-10-14/h6-10,13,15,19H,11-12H2,1-5H3/t13-,15+/m1/s1
InChIKeyABMVFFPKVQNYEU-HIFRSBDPSA-N
MW305.42 g/mol
LogP2.75
Rot. Bonds7

About tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate

tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate (PubChem CID 159506987) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
PubChem CID159506987
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Nametert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
SMILESCN[C@H](C)C(=O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H27NO3/c1-13(19-5)16(20)12-15(17(21)22-18(2,3)4)11-14-9-7-6-8-10-14/h6-10,13,15,19H,11-12H2,1-5H3/t13-,15+/m1/s1
InChIKeyABMVFFPKVQNYEU-HIFRSBDPSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
6-O-benzyl 1-O-tert-butyl (2S,5R)-5-[(4-methoxyphenyl)methyl]-2-methyl-3-oxohexanedioate
CID 160642057
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl 4-amino-4-oxo-2-[(4-phenylmethoxyphenyl)methyl]butanoate
CID 174406186
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453
tert-butyl (2R,5R,6R)-2-benzyl-6-methoxy-5-methyl-4-oxo-6-[(2S)-pyrrolidin-2-yl]hexanoate
CID 157260915
tert-butyl (2S)-3-phenyl-2-(propan-2-ylamino)propanoate;sulfane
CID 159183112
tert-butyl 2-benzyl-3,4-bis(methylamino)-4-oxobutanoate
CID 70002364
tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
CID 101443573

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate?
The IUPAC name of tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate (CID 159506987) is tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate.
What is the SMILES notation for tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate?
The canonical SMILES for tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate is CN[C@H](C)C(=O)C[C@H](Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate?
The InChIKey is ABMVFFPKVQNYEU-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(19-5)16(20)12-15(17(21)22-18(2,3)4)11-14-9-7-6-8-10-14/h6-10,13,15,19H,11-12H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate?
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate has a molecular weight of 305.42 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate is sourced from PubChem (CID 159506987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).