tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate

C13H25NO5 — CID 58781951

IUPACtert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate
SMILESCOC(=O)CN(C)[C@H](CO)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-13(2,3)19-11(16)7-6-10(9-15)14(4)8-12(17)18-5/h10,15H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyXYHNQZGYPFRBLH-JTQLQIEISA-N
MW275.34 g/mol
LogP0.57
Rot. Bonds7

About tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate

tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate (PubChem CID 58781951) has the molecular formula C13H25NO5 and a molecular weight of 275.34 g/mol. Its IUPAC name is tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate
PubChem CID58781951
Molecular FormulaC13H25NO5
Molecular Weight275.34 g/mol
Exact Mass275.17
IUPAC Nametert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate
SMILESCOC(=O)CN(C)[C@H](CO)CCC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO5/c1-13(2,3)19-11(16)7-6-10(9-15)14(4)8-12(17)18-5/h10,15H,6-9H2,1-5H3/t10-/m0/s1
InChIKeyXYHNQZGYPFRBLH-JTQLQIEISA-N
XLogP0.57
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-4-(methoxymethoxy)-3-[(2-methoxy-2-oxoethyl)-methylamino]butanoate
CID 58782047
tert-butyl 4-methylpentanoate
CID 14724205
tert-butyl 4,4-bis(methylamino)butanoate
CID 89422372
4-O-tert-butyl 1-O,1-O-dimethyl 2-amino-1-hydroxybutane-1,1,4-tricarboxylate
CID 86751149
tert-butyl 3-(1,3-dihydroxypropan-2-ylamino)propanoate
CID 103237046
tert-butyl (4R)-4-aminopentanoate
CID 58781983
methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;propane
CID 142813889
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
(2S)-2-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58818226
tert-butyl 3-[2-[methyl(propan-2-yl)amino]ethylamino]propanoate
CID 103249343
2-amino-3-methoxycarbonyl-2-methyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 151139391
tert-butyl 4-(dimethylamino)-4-oxobutanoate
CID 106706987

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate?
The IUPAC name of tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate (CID 58781951) is tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate.
What is the SMILES notation for tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate?
The canonical SMILES for tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate is COC(=O)CN(C)[C@H](CO)CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate?
The InChIKey is XYHNQZGYPFRBLH-JTQLQIEISA-N. The full InChI is InChI=1S/C13H25NO5/c1-13(2,3)19-11(16)7-6-10(9-15)14(4)8-12(17)18-5/h10,15H,6-9H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate?
tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate has a molecular weight of 275.34 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-hydroxy-4-[(2-methoxy-2-oxoethyl)-methylamino]pentanoate is sourced from PubChem (CID 58781951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).