(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid

C13H13NO5 — CID 11687575

IUPAC(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6-/t10-/m0/s1
InChIKeyOQGKOQBYSJCHHV-GFVADAIESA-N
MW263.25 g/mol
LogP0.44
Rot. Bonds6

About (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 11687575) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
PubChem CID11687575
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H13NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6-/t10-/m0/s1
InChIKeyOQGKOQBYSJCHHV-GFVADAIESA-N
XLogP0.44
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.44
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

(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(E)-4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoic acid
CID 102096307
2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
(2R)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 27154395
(2S)-2-[[10-[[(1S)-1-carboxy-2-phenylethyl]amino]-10-oxodecanoyl]amino]-3-phenylpropanoic acid
CID 22869856
(E,5S)-5-acetamido-4-oxo-6-phenylhex-2-enoic acid
CID 91974006
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
3-(4-hydroxyphenyl)-2-[3-(2-hydroxyphenyl)prop-2-enoylamino]propanoic acid
CID 174832653

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid (CID 11687575) is (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid is O=C(O)/C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is OQGKOQBYSJCHHV-GFVADAIESA-N. The full InChI is InChI=1S/C13H13NO5/c15-11(6-7-12(16)17)14-10(13(18)19)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,14,15)(H,16,17)(H,18,19)/b7-6-/t10-/m0/s1.
What are the key properties of (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 11687575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).