(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid

C13H13NO5 — CID 2218313

IUPAC(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@H](NC(=O)/C=C\C(=O)O)c1ccccc1
InChIInChI=1S/C13H13NO5/c1-19-13(18)12(9-5-3-2-4-6-9)14-10(15)7-8-11(16)17/h2-8,12H,1H3,(H,14,15)(H,16,17)/b8-7-/t12-/m1/s1
InChIKeyMLAGUTJTKLLTIJ-QDZRJHCZSA-N
MW263.25 g/mol
LogP0.66
Rot. Bonds5

About (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid

(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 2218313) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
PubChem CID2218313
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid
SMILESCOC(=O)[C@H](NC(=O)/C=C\C(=O)O)c1ccccc1
InChIInChI=1S/C13H13NO5/c1-19-13(18)12(9-5-3-2-4-6-9)14-10(15)7-8-11(16)17/h2-8,12H,1H3,(H,14,15)(H,16,17)/b8-7-/t12-/m1/s1
InChIKeyMLAGUTJTKLLTIJ-QDZRJHCZSA-N
XLogP0.66
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.66
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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Related Compounds

methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
methyl (2R)-2-acetamido-2-phenylacetate
CID 10921683
methyl (2R)-2-[[2-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]carbamoyl]benzoyl]amino]-2-phenylacetate
CID 26791246
methyl 2-phenyl-2-[3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoylamino]acetate
CID 75927189
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
methyl 2-phenyl-2-(propan-2-yloxycarbonylamino)acetate
CID 62115268
methyl 2-(tert-butylcarbamoylamino)-2-phenylacetate
CID 62115093
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
methyl 2-(4-aminobutanoylamino)-2-phenylacetate;hydrochloride
CID 119280894
methyl 2-(benzhydrylamino)-2-phenylacetate
CID 102355499
methyl 2-[(2-aminobenzoyl)amino]-2-phenylacetate
CID 62109453
methyl 2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetate
CID 62668946

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid (CID 2218313) is (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid is COC(=O)[C@H](NC(=O)/C=C\C(=O)O)c1ccccc1.
What is the InChIKey of (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is MLAGUTJTKLLTIJ-QDZRJHCZSA-N. The full InChI is InChI=1S/C13H13NO5/c1-19-13(18)12(9-5-3-2-4-6-9)14-10(15)7-8-11(16)17/h2-8,12H,1H3,(H,14,15)(H,16,17)/b8-7-/t12-/m1/s1.
What are the key properties of (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid?
(Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[[(1R)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 2218313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).