ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate

C11H19NO5 — CID 86326306

IUPACethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
SMILESCCOC(=O)CC(=O)NC[C@H](C)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-4-16-10(14)6-9(13)12-7-8(3)11(15)17-5-2/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyMUBNUSWKVDMTQL-QMMMGPOBSA-N
MW245.27 g/mol
LogP0.25
Rot. Bonds7

About ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate

ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate (PubChem CID 86326306) has the molecular formula C11H19NO5 and a molecular weight of 245.27 g/mol. Its IUPAC name is ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
PubChem CID86326306
Molecular FormulaC11H19NO5
Molecular Weight245.27 g/mol
Exact Mass245.13
IUPAC Nameethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate
SMILESCCOC(=O)CC(=O)NC[C@H](C)C(=O)OCC
InChIInChI=1S/C11H19NO5/c1-4-16-10(14)6-9(13)12-7-8(3)11(15)17-5-2/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1
InChIKeyMUBNUSWKVDMTQL-QMMMGPOBSA-N
XLogP0.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-3-acetamido-2-methylpropanoate
CID 15606037
ethyl 3-[(1-aminocyclopropanecarbonyl)amino]-2-methylpropanoate
CID 119789223
ethyl 3-(ethoxyamino)-2-methylpropanoate
CID 64974924
ethyl 3-oxo-3-(2,2,3-trimethylbutylamino)propanoate
CID 115138675
ethyl 3-[(2-amino-3-methylpentanoyl)amino]-2-methylpropanoate
CID 119789263
diethyl 2-[(3-ethoxy-3-oxopropanoyl)amino]propanedioate
CID 568364
ethyl 3-(2-hydroxyethylamino)-3-oxopropanoate
CID 15937007
2-[(3-ethoxy-3-oxopropanoyl)amino]acetic acid
CID 45482769
ethyl (2S)-3-[[ethyl(propan-2-yl)carbamoyl]amino]-2-methylpropanoate
CID 97334966
butane;diethyl propanedioate
CID 87110467
ethyl 2-methyl-3-(piperidine-4-carbonylamino)propanoate
CID 119326846
ethyl 3-(2-aminoethylamino)-2-methylpropanoate
CID 20551192

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate?
The IUPAC name of ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate (CID 86326306) is ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate.
What is the SMILES notation for ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate?
The canonical SMILES for ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate is CCOC(=O)CC(=O)NC[C@H](C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate?
The InChIKey is MUBNUSWKVDMTQL-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19NO5/c1-4-16-10(14)6-9(13)12-7-8(3)11(15)17-5-2/h8H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1.
What are the key properties of ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate?
ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate has a molecular weight of 245.27 g/mol, XLogP of 0.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-[(3-ethoxy-3-oxopropanoyl)amino]-2-methylpropanoate is sourced from PubChem (CID 86326306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).