(Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid

C20H19NO5 — CID 45140135

IUPAC(Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO5/c22-18(11-12-19(23)24)21-17(13-15-7-3-1-4-8-15)20(25)26-14-16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,21,22)(H,23,24)/b12-11-/t17-/m0/s1
InChIKeyQNBMEOCIOHQONT-CPFIRTDXSA-N
MW353.37 g/mol
LogP2.10
Rot. Bonds8

About (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid

(Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid (PubChem CID 45140135) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid
PubChem CID45140135
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H19NO5/c22-18(11-12-19(23)24)21-17(13-15-7-3-1-4-8-15)20(25)26-14-16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,21,22)(H,23,24)/b12-11-/t17-/m0/s1
InChIKeyQNBMEOCIOHQONT-CPFIRTDXSA-N
XLogP2.10
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 52.10
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-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid?
The IUPAC name of (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid (CID 45140135) is (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid.
What is the SMILES notation for (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid?
The canonical SMILES for (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid is O=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid?
The InChIKey is QNBMEOCIOHQONT-CPFIRTDXSA-N. The full InChI is InChI=1S/C20H19NO5/c22-18(11-12-19(23)24)21-17(13-15-7-3-1-4-8-15)20(25)26-14-16-9-5-2-6-10-16/h1-12,17H,13-14H2,(H,21,22)(H,23,24)/b12-11-/t17-/m0/s1.
What are the key properties of (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid?
(Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid has a molecular weight of 353.37 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]but-2-enoic acid is sourced from PubChem (CID 45140135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).