3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid

C10H17NO5 — CID 62230436

IUPAC3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid
SMILESCCOC(=O)CN(C(=O)CC(=O)O)C(C)C
InChIInChI=1S/C10H17NO5/c1-4-16-10(15)6-11(7(2)3)8(12)5-9(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyZMBXQPYXMADPFR-UHFFFAOYSA-N
MW231.25 g/mol
LogP0.26
Rot. Bonds6

About 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid

3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid (PubChem CID 62230436) has the molecular formula C10H17NO5 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid
PubChem CID62230436
Molecular FormulaC10H17NO5
Molecular Weight231.25 g/mol
Exact Mass231.11
IUPAC Name3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid
SMILESCCOC(=O)CN(C(=O)CC(=O)O)C(C)C
InChIInChI=1S/C10H17NO5/c1-4-16-10(15)6-11(7(2)3)8(12)5-9(13)14/h7H,4-6H2,1-3H3,(H,13,14)
InChIKeyZMBXQPYXMADPFR-UHFFFAOYSA-N
XLogP0.26
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid (CID 62230436) is 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid is CCOC(=O)CN(C(=O)CC(=O)O)C(C)C.
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid?
The InChIKey is ZMBXQPYXMADPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5/c1-4-16-10(15)6-11(7(2)3)8(12)5-9(13)14/h7H,4-6H2,1-3H3,(H,13,14).
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid?
3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid has a molecular weight of 231.25 g/mol, XLogP of 0.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62230436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).