4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid

C11H19NO6 — CID 141494128

IUPAC4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCCOC(=O)C(=O)NC(C)CC(C)(CO)C(=O)O
InChIInChI=1S/C11H19NO6/c1-4-18-9(15)8(14)12-7(2)5-11(3,6-13)10(16)17/h7,13H,4-6H2,1-3H3,(H,12,14)(H,16,17)
InChIKeyIRPKMBXKDHWAQD-UHFFFAOYSA-N
MW261.27 g/mol
LogP-0.47
Rot. Bonds6

About 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid

4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid (PubChem CID 141494128) has the molecular formula C11H19NO6 and a molecular weight of 261.27 g/mol. Its IUPAC name is 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid.

Molecular Properties

Compound Name4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
PubChem CID141494128
Molecular FormulaC11H19NO6
Molecular Weight261.27 g/mol
Exact Mass261.12
IUPAC Name4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid
SMILESCCOC(=O)C(=O)NC(C)CC(C)(CO)C(=O)O
InChIInChI=1S/C11H19NO6/c1-4-18-9(15)8(14)12-7(2)5-11(3,6-13)10(16)17/h7,13H,4-6H2,1-3H3,(H,12,14)(H,16,17)
InChIKeyIRPKMBXKDHWAQD-UHFFFAOYSA-N
XLogP-0.47
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766
ethyl 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
ethyl 2-[1-[2,3-bis[2-[(2-ethoxy-2-oxoacetyl)amino]propoxy]propoxy]propan-2-ylamino]-2-oxoacetate
CID 169008227
ethyl 4-(hydroxymethyl)-2,4-dimethyl-5-oxohexanoate
CID 24749868
3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid;methoxymethane
CID 87556675
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
ethyl 2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-oxoacetate
CID 61478574
cobalt;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 174867740
2-[4-(2-ethoxy-2-oxoacetyl)oxy-2-methylpentan-2-yl]peroxy-2-oxoacetic acid
CID 54257516
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
ethyl 2-oxo-2-(1,2,2-trifluoroethylamino)acetate
CID 175476798

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
The IUPAC name of 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid (CID 141494128) is 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid.
What is the SMILES notation for 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
The canonical SMILES for 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid is CCOC(=O)C(=O)NC(C)CC(C)(CO)C(=O)O.
What is the InChIKey of 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
The InChIKey is IRPKMBXKDHWAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6/c1-4-18-9(15)8(14)12-7(2)5-11(3,6-13)10(16)17/h7,13H,4-6H2,1-3H3,(H,12,14)(H,16,17).
What are the key properties of 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid?
4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid has a molecular weight of 261.27 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxy-2-oxoacetyl)amino]-2-(hydroxymethyl)-2-methylpentanoic acid is sourced from PubChem (CID 141494128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).