(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate

C14H14NO5- — CID 71407706

IUPAC(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
SMILESCOC(=O)C[C@H](NC(=O)C=Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H15NO5/c1-20-13(17)9-11(14(18)19)15-12(16)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)(H,18,19)/p-1/t11-/m0/s1
InChIKeyJNQTVRZYSJRWMU-NSHDSACASA-M
MW276.27 g/mol
LogP-0.50
Rot. Bonds6

About (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate

(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate (PubChem CID 71407706) has the molecular formula C14H14NO5- and a molecular weight of 276.27 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
PubChem CID71407706
Molecular FormulaC14H14NO5-
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate
SMILESCOC(=O)C[C@H](NC(=O)C=Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H15NO5/c1-20-13(17)9-11(14(18)19)15-12(16)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)(H,18,19)/p-1/t11-/m0/s1
InChIKeyJNQTVRZYSJRWMU-NSHDSACASA-M
XLogP-0.50
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate with MolForge

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Related Compounds

4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71325831
dimethyl 2-[[(E)-3-(3-phenoxyphenyl)prop-2-enoyl]amino]butanedioate
CID 10091361
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2R)-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 79024008
2-(3-phenylprop-2-enoylamino)butanoic acid
CID 71386191
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
3-[[(E)-3-phenylprop-2-enoyl]amino]butanoic acid
CID 43092435
5-methoxy-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 81077327
methyl 2-(3-phenylprop-2-enoylamino)hexanoate
CID 78410683
4-amino-4-oxo-2-(3-phenylprop-2-enoylamino)butanoic acid
CID 74314131
diethyl 2-(3-phenylprop-2-enoylamino)propanedioate
CID 141472099
(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoic acid
CID 107563876

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate (CID 71407706) is (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate is COC(=O)C[C@H](NC(=O)C=Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate?
The InChIKey is JNQTVRZYSJRWMU-NSHDSACASA-M. The full InChI is InChI=1S/C14H15NO5/c1-20-13(17)9-11(14(18)19)15-12(16)8-7-10-5-3-2-4-6-10/h2-8,11H,9H2,1H3,(H,15,16)(H,18,19)/p-1/t11-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate?
(2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate has a molecular weight of 276.27 g/mol, XLogP of -0.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(3-phenylprop-2-enoylamino)butanoate is sourced from PubChem (CID 71407706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).