(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid

C13H15NO4 — CID 102096307

IUPAC(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C13H15NO4/c15-9-11(8-10-4-2-1-3-5-10)14-12(16)6-7-13(17)18/h1-7,11,15H,8-9H2,(H,14,16)(H,17,18)/b7-6+/t11-/m0/s1
InChIKeyXPTAZZZAOJOXSV-MLRMMBSGSA-N
MW249.27 g/mol
LogP0.35
Rot. Bonds6

About (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 102096307) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
PubChem CID102096307
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N[C@H](CO)Cc1ccccc1
InChIInChI=1S/C13H15NO4/c15-9-11(8-10-4-2-1-3-5-10)14-12(16)6-7-13(17)18/h1-7,11,15H,8-9H2,(H,14,16)(H,17,18)/b7-6+/t11-/m0/s1
InChIKeyXPTAZZZAOJOXSV-MLRMMBSGSA-N
XLogP0.35
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1-hydroxy-3-phenylpropan-2-yl)urea
CID 22088923
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(E)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 102673578
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047
(2S)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 137349985
(E)-3-(5-chlorothiophen-2-yl)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
CID 102673587
(E)-3-(5-bromofuran-2-yl)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]prop-2-enamide
CID 107861463
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-2-methoxyacetamide
CID 101173549
(Z)-4-oxo-4-(1-phenylhexan-3-ylamino)but-2-enoic acid
CID 102248926
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(3R)-3-amino-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18341314

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid (CID 102096307) is (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N[C@H](CO)Cc1ccccc1.
What is the InChIKey of (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
The InChIKey is XPTAZZZAOJOXSV-MLRMMBSGSA-N. The full InChI is InChI=1S/C13H15NO4/c15-9-11(8-10-4-2-1-3-5-10)14-12(16)6-7-13(17)18/h1-7,11,15H,8-9H2,(H,14,16)(H,17,18)/b7-6+/t11-/m0/s1.
What are the key properties of (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid?
(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 102096307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).