3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid

C11H18N2O6 — CID 86749040

IUPAC3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)C(CC(C)C)=NO)C(=O)O
InChIInChI=1S/C11H18N2O6/c1-4-19-11(17)8(10(15)16)12-9(14)7(13-18)5-6(2)3/h6,8,18H,4-5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNAQINQBSOVFDKJ-UHFFFAOYSA-N
MW274.27 g/mol
LogP-0.00
Rot. Bonds7

About 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid

3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid (PubChem CID 86749040) has the molecular formula C11H18N2O6 and a molecular weight of 274.27 g/mol. Its IUPAC name is 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid
PubChem CID86749040
Molecular FormulaC11H18N2O6
Molecular Weight274.27 g/mol
Exact Mass274.12
IUPAC Name3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid
SMILESCCOC(=O)C(NC(=O)C(CC(C)C)=NO)C(=O)O
InChIInChI=1S/C11H18N2O6/c1-4-19-11(17)8(10(15)16)12-9(14)7(13-18)5-6(2)3/h6,8,18H,4-5H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyNAQINQBSOVFDKJ-UHFFFAOYSA-N
XLogP-0.00
TPSA125.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-2-(2-ethylbutanoylamino)-3-oxopropanoic acid
CID 19068515
2-hydroxyimino-4-methyl-N-(3-methylbutanoyl)pentanamide
CID 163064055
ethyl 2-(chloroamino)-5-methyl-3-oxohexanoate
CID 89093567
ethane;4-ethoxy-3-methyl-4-oxobutanoic acid
CID 122506118
(1-ethoxy-1-oxopropan-2-yl)carbamic acid
CID 58928687
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
diethyl 2-(butanoylamino)propanedioate
CID 13130446
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 2-methoxypropanoate;2-methoxypropanoic acid
CID 161483069
ethyl 2-methylpropanoate;methyl 2-methylpropanoate;2-methylpropanoic acid
CID 157438192

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid (CID 86749040) is 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid is CCOC(=O)C(NC(=O)C(CC(C)C)=NO)C(=O)O.
What is the InChIKey of 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid?
The InChIKey is NAQINQBSOVFDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O6/c1-4-19-11(17)8(10(15)16)12-9(14)7(13-18)5-6(2)3/h6,8,18H,4-5H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid?
3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid has a molecular weight of 274.27 g/mol, XLogP of -0.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-[(2-hydroxyimino-4-methylpentanoyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 86749040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).