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

C10H17NO6 — CID 4104742

IUPAC4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyWFPSMPYVXFVVFA-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.53
Rot. Bonds4

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

4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (PubChem CID 4104742) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
PubChem CID4104742
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14)
InChIKeyWFPSMPYVXFVVFA-UHFFFAOYSA-N
XLogP0.53
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid;hydrochloride
CID 167732107
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-prop-2-enoxybutanoic acid
CID 14779836
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
1-O-benzyl 4-O-methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate;(2S)-4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 159525028
1-O-ethyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 171364156
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 107507015
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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid (CID 4104742) is 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is WFPSMPYVXFVVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)11-6(8(13)14)5-7(12)16-4/h6H,5H2,1-4H3,(H,11,15)(H,13,14).
What are the key properties of 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid?
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 4104742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).