(Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid

C14H15NO5 — CID 6449800

IUPAC(Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H15NO5/c1-20-14(19)11(9-10-5-3-2-4-6-10)15-12(16)7-8-13(17)18/h2-8,11H,9H2,1H3,(H,15,16)(H,17,18)/b8-7-/t11-/m0/s1
InChIKeyINPNITFMOVYAHI-TVRMLOFPSA-N
MW277.28 g/mol
LogP0.53
Rot. Bonds6

About (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 6449800) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID6449800
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name(Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\C(=O)O
InChIInChI=1S/C14H15NO5/c1-20-14(19)11(9-10-5-3-2-4-6-10)15-12(16)7-8-13(17)18/h2-8,11H,9H2,1H3,(H,15,16)(H,17,18)/b8-7-/t11-/m0/s1
InChIKeyINPNITFMOVYAHI-TVRMLOFPSA-N
XLogP0.53
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 6449800) is (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid is COC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C\C(=O)O.
What is the InChIKey of (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is INPNITFMOVYAHI-TVRMLOFPSA-N. The full InChI is InChI=1S/C14H15NO5/c1-20-14(19)11(9-10-5-3-2-4-6-10)15-12(16)7-8-13(17)18/h2-8,11H,9H2,1H3,(H,15,16)(H,17,18)/b8-7-/t11-/m0/s1.
What are the key properties of (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 6449800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).