[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C22H24N2O5 — CID 8939556

IUPAC[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H24N2O5/c1-15(23-20(25)14-9-17-7-5-4-6-8-17)22(27)29-16(2)21(26)24-18-10-12-19(28-3)13-11-18/h4-16H,1-3H3,(H,23,25)(H,24,26)/b14-9+/t15-,16-/m0/s1
InChIKeyGVGILVRSASHDSG-GQXMGIGRSA-N
MW396.44 g/mol
LogP2.78
Rot. Bonds8

About [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8939556) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8939556
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C22H24N2O5/c1-15(23-20(25)14-9-17-7-5-4-6-8-17)22(27)29-16(2)21(26)24-18-10-12-19(28-3)13-11-18/h4-16H,1-3H3,(H,23,25)(H,24,26)/b14-9+/t15-,16-/m0/s1
InChIKeyGVGILVRSASHDSG-GQXMGIGRSA-N
XLogP2.78
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940116
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940339
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55935070
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326593
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940575
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
[1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55935157
(1-anilino-1-oxopropan-2-yl) (2S)-2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55928591
[1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55943979
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-pyridin-4-yloxyphenyl)propanamide
CID 49363843

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8939556) is [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is COc1ccc(NC(=O)[C@H](C)OC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is GVGILVRSASHDSG-GQXMGIGRSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-15(23-20(25)14-9-17-7-5-4-6-8-17)22(27)29-16(2)21(26)24-18-10-12-19(28-3)13-11-18/h4-16H,1-3H3,(H,23,25)(H,24,26)/b14-9+/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 396.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8939556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).