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

C23H25N3O5 — CID 8940116

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H25N3O5/c1-15(24-21(28)14-9-18-7-5-4-6-8-18)23(30)31-16(2)22(29)26-20-12-10-19(11-13-20)25-17(3)27/h4-16H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/b14-9+/t15-,16+/m0/s1
InChIKeyOJXAHHQEQUSASI-IYSULOHHSA-N
MW423.47 g/mol
LogP2.73
Rot. Bonds8

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

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8940116) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8940116
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C23H25N3O5/c1-15(24-21(28)14-9-18-7-5-4-6-8-18)23(30)31-16(2)22(29)26-20-12-10-19(11-13-20)25-17(3)27/h4-16H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/b14-9+/t15-,16+/m0/s1
InChIKeyOJXAHHQEQUSASI-IYSULOHHSA-N
XLogP2.73
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940339
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939556
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
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
CID 9068812
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
[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
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939992

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8940116) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is CC(=O)Nc1ccc(NC(=O)[C@@H](C)OC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is OJXAHHQEQUSASI-IYSULOHHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(24-21(28)14-9-18-7-5-4-6-8-18)23(30)31-16(2)22(29)26-20-12-10-19(11-13-20)25-17(3)27/h4-16H,1-3H3,(H,24,28)(H,25,27)(H,26,29)/b14-9+/t15-,16+/m0/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 423.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8940116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).