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

C11H19NO5 — CID 114897747

IUPAC3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)CN(C(=O)C(C)C(=O)O)C(C)C
InChIInChI=1S/C11H19NO5/c1-5-17-9(13)6-12(7(2)3)10(14)8(4)11(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyGBNFIVOKYCEEEP-UHFFFAOYSA-N
MW245.27 g/mol
LogP0.51
Rot. Bonds6

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

3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 114897747) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
PubChem CID114897747
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Name3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid
SMILESCCOC(=O)CN(C(=O)C(C)C(=O)O)C(C)C
InChIInChI=1S/C11H19NO5/c1-5-17-9(13)6-12(7(2)3)10(14)8(4)11(15)16/h7-8H,5-6H2,1-4H3,(H,15,16)
InChIKeyGBNFIVOKYCEEEP-UHFFFAOYSA-N
XLogP0.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(3-amino-2-methylpropanoyl)-propan-2-ylamino]acetate
CID 62670368
ethyl 2-[(3-amino-2-methylbutanoyl)-propan-2-ylamino]acetate
CID 113416241
ethyl 2-[[(2S)-2-amino-4-methylpentanoyl]-propan-2-ylamino]acetate
CID 61158746
ethyl 2-[(3-amino-2-methoxypropanoyl)-propan-2-ylamino]acetate
CID 106112261
ethyl 2-[(2-fluoroacetyl)-propan-2-ylamino]acetate
CID 170383647
2-[2-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-oxoethoxy]acetic acid
CID 61327891
ethyl 2-[[2-(carbamoylamino)-3-methylbutanoyl]-propan-2-ylamino]acetate
CID 61021307
ethyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-propan-2-ylamino]acetate
CID 61158556
ethyl 2-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]acetate
CID 61022871
(2R)-2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]pentanoic acid
CID 107566625
3-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]butanoic acid
CID 55005606
(2S)-2-[[(2-ethoxy-2-oxoethyl)-propan-2-ylcarbamoyl]amino]hexanoic acid
CID 107145838

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid (CID 114897747) is 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid is CCOC(=O)CN(C(=O)C(C)C(=O)O)C(C)C.
What is the InChIKey of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is GBNFIVOKYCEEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5/c1-5-17-9(13)6-12(7(2)3)10(14)8(4)11(15)16/h7-8H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid?
3-[(2-ethoxy-2-oxoethyl)-propan-2-ylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 245.27 g/mol, XLogP of 0.51, 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]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114897747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).