(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid

C10H15NO5 — CID 7335851

IUPAC(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
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)/b11-5+/t6-,8-/m0/s1
InChIKeyQMHOBXYMODMXQQ-KQFNQQSFSA-N
MW229.23 g/mol
LogP0.30
Rot. Bonds6

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

(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid (PubChem CID 7335851) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
PubChem CID7335851
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid
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)/b11-5+/t6-,8-/m0/s1
InChIKeyQMHOBXYMODMXQQ-KQFNQQSFSA-N
XLogP0.30
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyl-4,4-dichlorobut-3-enoate
CID 46495044
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
ethyl (E)-2-acetyl-6-hydroxyhex-3-enoate
CID 19884516
dimethyl 2-[[(3-ethoxy-2-ethoxycarbonyl-3-oxopropylidene)hydrazinylidene]methyl]propanedioate
CID 56607207
diethyl (2R,3R)-2,3-bis(2-methylpropyl)butanedioate
CID 100932305
ethyl 2-acetyl-4-methyltridec-3-enoate
CID 142358054
dimethylphosphane;ethyl 2-ethyl-3-oxobutanoate
CID 174367125
ethyl (2R,3S)-3-hydroxy-2-methyl-4-oxopentanoate
CID 58991559
sodium;ethyl 2-methyl-3-oxobutanoate;hydride
CID 173323934
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
ethyl 2-acetyl-3-oxobutanoate;bis(propan-2-ol);titanium
CID 159659073
ethyl acetate;tris(2-methylpentane)
CID 173095703

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid (CID 7335851) is (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid 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]propanoic acid?
The InChIKey is QMHOBXYMODMXQQ-KQFNQQSFSA-N. 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)/b11-5+/t6-,8-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid?
(2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid has a molecular weight of 229.23 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-ethoxycarbonyl-3-oxobutylidene]amino]propanoic acid is sourced from PubChem (CID 7335851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).