(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate

C10H14NO5- — CID 7335850

IUPAC(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
SMILESCCOC(=O)[C@@H](/C=N/[C@@H](C)C(=O)[O-])C(C)=O
InChIInChI=1S/C10H15NO5/c1-4-16-10(15)8(7(3)12)5-11-6(2)9(13)14/h5-6,8H,4H2,1-3H3,(H,13,14)/p-1/b11-5+/t6-,8-/m0/s1
InChIKeyQMHOBXYMODMXQQ-KQFNQQSFSA-M
MW228.22 g/mol
LogP-1.04
Rot. Bonds6

About (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate

(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate (PubChem CID 7335850) has the molecular formula C10H14NO5- and a molecular weight of 228.22 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
PubChem CID7335850
Molecular FormulaC10H14NO5-
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
SMILESCCOC(=O)[C@@H](/C=N/[C@@H](C)C(=O)[O-])C(C)=O
InChIInChI=1S/C10H15NO5/c1-4-16-10(15)8(7(3)12)5-11-6(2)9(13)14/h5-6,8H,4H2,1-3H3,(H,13,14)/p-1/b11-5+/t6-,8-/m0/s1
InChIKeyQMHOBXYMODMXQQ-KQFNQQSFSA-M
XLogP-1.04
TPSA95.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 5-1.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-[(2-ethoxy-2-oxoethyl)iminomethyl]-3-oxobutanoate
CID 91046606
Methyl 3-oxo-2-(propyliminomethyl)butanoate
CID 91575217
(2-Ethoxycarbonyl-3-oxobutylidene)-dimethylazanium
CID 123314001
Ethyl 2-(butan-2-yliminomethyl)-3-oxobutanoate
CID 123878549
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335851
(2R)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate
CID 7335852
(2R)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
CID 7335853
ethyl (2S)-3-methyl-2-(2-methylpropylideneamino)butanoate
CID 121220272

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate?
The IUPAC name of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate (CID 7335850) is (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate?
The canonical SMILES for (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate is CCOC(=O)[C@@H](/C=N/[C@@H](C)C(=O)[O-])C(C)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate?
The InChIKey is QMHOBXYMODMXQQ-KQFNQQSFSA-M. The full InChI is InChI=1S/C10H15NO5/c1-4-16-10(15)8(7(3)12)5-11-6(2)9(13)14/h5-6,8H,4H2,1-3H3,(H,13,14)/p-1/b11-5+/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate?
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate has a molecular weight of 228.22 g/mol, XLogP of -1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoate is sourced from PubChem (CID 7335850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).