(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid

C9H15NO5 — CID 56621967

IUPAC(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](CO)C(=O)O
InChIInChI=1S/C9H15NO5/c1-3-15-8(12)4-6(2)10-7(5-11)9(13)14/h7,11H,3-5H2,1-2H3,(H,13,14)/b10-6+/t7-/m0/s1
InChIKeyMFPBIOBFVXTLEV-FSEMZKDTSA-N
MW217.22 g/mol
LogP-0.15
Rot. Bonds6

About (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid

(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid (PubChem CID 56621967) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid
PubChem CID56621967
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid
SMILESCCOC(=O)C/C(C)=N/[C@@H](CO)C(=O)O
InChIInChI=1S/C9H15NO5/c1-3-15-8(12)4-6(2)10-7(5-11)9(13)14/h7,11H,3-5H2,1-2H3,(H,13,14)/b10-6+/t7-/m0/s1
InChIKeyMFPBIOBFVXTLEV-FSEMZKDTSA-N
XLogP-0.15
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
CID 54418393
2-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]acetic acid
CID 56606622
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
CID 56608893
2-[(4-Ethoxy-4-oxobutan-2-ylidene)amino]propanoic acid
CID 56609305
2-[[4-(2,3-Dihydroxypropoxy)-4-oxobutan-2-ylidene]amino]acetic acid
CID 56629979
(2S,3R)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxybutanoic acid
CID 56630706
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-methylbutanoic acid
CID 56639017
(2S,3R)-3-hydroxy-2-[(4-methoxy-4-oxobutan-2-ylidene)amino]butanoic acid
CID 57065427
2-Propyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 75088955
ethyl (2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoate
CID 91484172
(2R)-3-hydroxy-2-(4-oxopentan-2-ylideneamino)propanoic acid
CID 91488828
(2S,3R)-3-hydroxy-2-(propan-2-ylideneamino)butanoic acid
CID 123701182

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid (CID 56621967) is (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid is CCOC(=O)C/C(C)=N/[C@@H](CO)C(=O)O.
What is the InChIKey of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid?
The InChIKey is MFPBIOBFVXTLEV-FSEMZKDTSA-N. The full InChI is InChI=1S/C9H15NO5/c1-3-15-8(12)4-6(2)10-7(5-11)9(13)14/h7,11H,3-5H2,1-2H3,(H,13,14)/b10-6+/t7-/m0/s1.
What are the key properties of (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid?
(2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid has a molecular weight of 217.22 g/mol, XLogP of -0.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethoxy-4-oxobutan-2-ylidene)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 56621967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).