ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate

C9H15NO5 — CID 11127700

IUPACethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-4-15-8(12)5-7(11)10-6(2)9(13)14-3/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyBGGGAGJRKCCRIZ-LURJTMIESA-N
MW217.22 g/mol
LogP-0.38
Rot. Bonds5

About ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate

ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate (PubChem CID 11127700) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
PubChem CID11127700
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Nameethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N[C@@H](C)C(=O)OC
InChIInChI=1S/C9H15NO5/c1-4-15-8(12)5-7(11)10-6(2)9(13)14-3/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1
InChIKeyBGGGAGJRKCCRIZ-LURJTMIESA-N
XLogP-0.38
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate (CID 11127700) is ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)N[C@@H](C)C(=O)OC.
What is the InChIKey of ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
The InChIKey is BGGGAGJRKCCRIZ-LURJTMIESA-N. The full InChI is InChI=1S/C9H15NO5/c1-4-15-8(12)5-7(11)10-6(2)9(13)14-3/h6H,4-5H2,1-3H3,(H,10,11)/t6-/m0/s1.
What are the key properties of ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate?
ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate has a molecular weight of 217.22 g/mol, XLogP of -0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropanoate is sourced from PubChem (CID 11127700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).