methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

C11H19NO5 — CID 46937089

IUPACmethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
InChIKeyQKEQESWFLCEUCV-QMMMGPOBSA-N
MW245.27 g/mol
LogP1.03
Rot. Bonds4

About methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate

methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (PubChem CID 46937089) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
PubChem CID46937089
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Namemethyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
SMILESCOC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1
InChIKeyQKEQESWFLCEUCV-QMMMGPOBSA-N
XLogP1.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-3-((tert-Butoxycarbonyl)amino)-5-fluoro-4-oxopentanoic acid
CID 10131156
(3S)-3-{[(tert-butoxy)carbonyl]amino}pentanoic acid
CID 12070949
Methyl 3-((tert-butoxy(hydroxy)methylidene)amino)-5-fluoro-4-oxopentanoate
CID 16760348
Methyl (3S)-3-(((1,1-dimethylethoxy)carbonyl)amino)-5-fluoro-4-oxopentanoate
CID 9881695
(3R)-3-{[(tert-butoxy)carbonyl]amino}pentanoic acid
CID 7018882
(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoic acid
CID 11009794
3-tert-Butoxycarbonylamino-pentanoic acid
CID 17039380
(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoic acid
CID 29946575
methyl (3S)-5-bromo-3-(((tert-butoxy)carbonyl)amino)-4-oxopentanoate
CID 59863619
(S)-Dimethyl 2-(tert-butoxycarbonylamino)succinate
CID 10999824
(S)-methyl 2-((tert-butoxycarbonyl)amino)-4-oxopentanoate
CID 60153206
methyl (3R)-5-bromo-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate
CID 165674120

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The IUPAC name of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate (CID 46937089) is methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate.
What is the SMILES notation for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The canonical SMILES for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
The InChIKey is QKEQESWFLCEUCV-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate?
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate has a molecular weight of 245.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate is sourced from PubChem (CID 46937089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).