5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate

C17H25NO4 — CID 18472196

IUPAC5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
SMILESCNC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)14(18-4)10-11-15(19)21-12-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyDYJYPHGOKNEGJZ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.44
Rot. Bonds7

About 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate

5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate (PubChem CID 18472196) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
PubChem CID18472196
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate
SMILESCNC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)14(18-4)10-11-15(19)21-12-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3
InChIKeyDYJYPHGOKNEGJZ-UHFFFAOYSA-N
XLogP2.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-O-benzyl 1-O-tert-butyl (2S)-2-aminopentanedioate
CID 7022309
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
1-O-tert-butyl 5-O-methyl (2R)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 10594076
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
ditert-butyl (2S)-2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioate
CID 71275672
8-O-benzyl 1-O-tert-butyl (2S)-2-aminooctanedioate
CID 163596511
(4S)-4-(methylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 59366990
4-O-benzyl 1-O-tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 14379015
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11036964

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate (CID 18472196) is 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate is CNC(CCC(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate?
The InChIKey is DYJYPHGOKNEGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)14(18-4)10-11-15(19)21-12-13-8-6-5-7-9-13/h5-9,14,18H,10-12H2,1-4H3.
What are the key properties of 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate?
5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate has a molecular weight of 307.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl 2-(methylamino)pentanedioate is sourced from PubChem (CID 18472196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).