2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid

C7H11NO5 — CID 45482769

IUPAC2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
SMILESCCOC(=O)CC(=O)NCC(=O)O
InChIInChI=1S/C7H11NO5/c1-2-13-7(12)3-5(9)8-4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyQXQLMUVSMNAIRD-UHFFFAOYSA-N
MW189.17 g/mol
LogP-0.86
Rot. Bonds5

About 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid

2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid (PubChem CID 45482769) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
PubChem CID45482769
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
SMILESCCOC(=O)CC(=O)NCC(=O)O
InChIInChI=1S/C7H11NO5/c1-2-13-7(12)3-5(9)8-4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11)
InChIKeyQXQLMUVSMNAIRD-UHFFFAOYSA-N
XLogP-0.86
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-0.86
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

ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
CID 15937007
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
2-(ethoxycarbonylamino)acetic acid;propane
CID 145279324
(2-ethoxy-2-oxoethyl)carbamic acid
CID 18800943
ethyl 2-[(3-amino-3-sulfanylidenepropanoyl)amino]acetate
CID 60812140
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
2-[(3-oxo-3-phenylmethoxypropanoyl)amino]acetic acid
CID 69081504
ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
CID 86326306
2-[[2-[(4-ethoxy-4-oxobut-2-en-2-yl)amino]acetyl]amino]acetic acid
CID 74053756

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid?
The IUPAC name of 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid (CID 45482769) is 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid?
The canonical SMILES for 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid is CCOC(=O)CC(=O)NCC(=O)O.
What is the InChIKey of 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid?
The InChIKey is QXQLMUVSMNAIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c1-2-13-7(12)3-5(9)8-4-6(10)11/h2-4H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid?
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid has a molecular weight of 189.17 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid is sourced from PubChem (CID 45482769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).