2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C10H17NO6 — CID 175598067

IUPAC2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOC(=O)C(C(=O)OC(C)(C)C)C(N)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)5(8(14)16-4)6(11)7(12)13/h5-6H,11H2,1-4H3,(H,12,13)
InChIKeyNCYCGCMWZOQINY-UHFFFAOYSA-N
MW247.25 g/mol
LogP-0.47
Rot. Bonds4

About 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 175598067) has the molecular formula C10H17NO6 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID175598067
Molecular FormulaC10H17NO6
Molecular Weight247.25 g/mol
Exact Mass247.11
IUPAC Name2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCOC(=O)C(C(=O)OC(C)(C)C)C(N)C(=O)O
InChIInChI=1S/C10H17NO6/c1-10(2,3)17-9(15)5(8(14)16-4)6(11)7(12)13/h5-6H,11H2,1-4H3,(H,12,13)
InChIKeyNCYCGCMWZOQINY-UHFFFAOYSA-N
XLogP-0.47
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
4-amino-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 87342926
ditert-butyl methyl methanetricarboxylate
CID 45278404
3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
CID 141234633
4-O-tert-butyl 1-O-methyl 2-amino-3-phenylbutanedioate
CID 78069765
(2R)-2-amino-4,4,4-trifluoro-3-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 170905684
3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 53444964
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
CID 56923702
3-O-tert-butyl 1-O-methyl (2S)-2-methylpropanedioate
CID 91757639
(2S)-2-amino-3-methoxycarbonyl-4,4-dimethylpentanoic acid;hydrochloride
CID 174430219
4-O-tert-butyl 1-O-methyl (2S,3R)-2,3-bis(trimethylsilyl)butanedioate
CID 10640362

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 175598067) is 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is COC(=O)C(C(=O)OC(C)(C)C)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is NCYCGCMWZOQINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO6/c1-10(2,3)17-9(15)5(8(14)16-4)6(11)7(12)13/h5-6H,11H2,1-4H3,(H,12,13).
What are the key properties of 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 247.25 g/mol, XLogP of -0.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methoxycarbonyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 175598067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).