3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid

C11H17NO6 — CID 166239721

IUPAC3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(CC(=O)O)C1CCOCC1
InChIInChI=1S/C11H17NO6/c1-7(11(16)17)10(15)12(6-9(13)14)8-2-4-18-5-3-8/h7-8H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyYEKHXCIYRWHTTN-UHFFFAOYSA-N
MW259.26 g/mol
LogP-0.20
Rot. Bonds5

About 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid

3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid (PubChem CID 166239721) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid
PubChem CID166239721
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(CC(=O)O)C1CCOCC1
InChIInChI=1S/C11H17NO6/c1-7(11(16)17)10(15)12(6-9(13)14)8-2-4-18-5-3-8/h7-8H,2-6H2,1H3,(H,13,14)(H,16,17)
InChIKeyYEKHXCIYRWHTTN-UHFFFAOYSA-N
XLogP-0.20
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[2,2,2-trifluoro-N-(oxan-4-yl)acetamido]butanoic acid
CID 165922398
1-(3-Ethoxy-2-methyl-3-oxopropanoyl)piperidine-2-carboxylic acid
CID 21319430
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid
CID 22969903
(2S,3S)-2-[(3-methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
CID 154682456
2-[(3-Methoxy-3-oxopropanoyl)-methylamino]-3-methylpentanoic acid
CID 155059951
2-[(2-Methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]propanoic acid
CID 22476173
3-[(2-Ethoxy-2-oxoethyl)-(2-methylpropyl)amino]-3-oxopropanoic acid
CID 62230081
3-[Methyl(oxan-4-yl)amino]-3-oxopropanoic acid
CID 62230241
3-[(2-Ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid
CID 62230436
3-(3-Ethylmorpholin-4-yl)-3-oxopropanoic acid
CID 62230890
2-[3-Ethoxypropanoyl(methyl)amino]butanoic acid
CID 62589534
2-[3-Ethoxypropanoyl(methyl)amino]propanoic acid
CID 62626578

Frequently Asked Questions

What is the IUPAC name of 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid (CID 166239721) is 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(CC(=O)O)C1CCOCC1.
What is the InChIKey of 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid?
The InChIKey is YEKHXCIYRWHTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-7(11(16)17)10(15)12(6-9(13)14)8-2-4-18-5-3-8/h7-8H,2-6H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid?
3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid has a molecular weight of 259.26 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[carboxymethyl(oxan-4-yl)amino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 166239721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).