5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid

C11H19NO6 — CID 107507015

IUPAC5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
SMILESCOCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-8(9(14)15)5-7(13)6-17-4/h8H,5-6H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyLJGVVYSNIAKQCS-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.57
Rot. Bonds6

About 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid

5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid (PubChem CID 107507015) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
PubChem CID107507015
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
SMILESCOCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-8(9(14)15)5-7(13)6-17-4/h8H,5-6H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyLJGVVYSNIAKQCS-UHFFFAOYSA-N
XLogP0.57
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 4712492
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2755934
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
(2S)-4-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoic acid
CID 125449258
(2S)-4-[[(2S)-2-carboxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 171378142
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 7021114
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404
methyl 4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 59676163
(2R)-4-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 71508449

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid?
The IUPAC name of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid (CID 107507015) is 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid.
What is the SMILES notation for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid?
The canonical SMILES for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid is COCC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid?
The InChIKey is LJGVVYSNIAKQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-11(2,3)18-10(16)12-8(9(14)15)5-7(13)6-17-4/h8H,5-6H2,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid?
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid has a molecular weight of 261.27 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid is sourced from PubChem (CID 107507015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).