methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate

C20H20N2O4 — CID 9068812

IUPACmethyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H20N2O4/c1-14(21-18(23)13-8-15-6-4-3-5-7-15)19(24)22-17-11-9-16(10-12-17)20(25)26-2/h3-14H,1-2H3,(H,21,23)(H,22,24)/b13-8+/t14-/m0/s1
InChIKeyOTAQRYLBNYCKOR-CZAWJFPGSA-N
MW352.39 g/mol
LogP2.63
Rot. Bonds6

About methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate

methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate (PubChem CID 9068812) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
PubChem CID9068812
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Namemethyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C20H20N2O4/c1-14(21-18(23)13-8-15-6-4-3-5-7-15)19(24)22-17-11-9-16(10-12-17)20(25)26-2/h3-14H,1-2H3,(H,21,23)(H,22,24)/b13-8+/t14-/m0/s1
InChIKeyOTAQRYLBNYCKOR-CZAWJFPGSA-N
XLogP2.63
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
N-(4-acetamidophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51160433
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
methyl 4-[[(E)-3-phenylprop-2-enoyl]carbamothioylamino]benzoate
CID 826517
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940116
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939556
N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 42941670
(2S)-N-[3-(difluoromethoxy)-4-methoxyphenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 38084227
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940339
N-(3,4-dipropoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55350434
methyl 4-[2-(carbamoylamino)propanoylamino]benzoate
CID 4005105

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate (CID 9068812) is methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@H](C)NC(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate?
The InChIKey is OTAQRYLBNYCKOR-CZAWJFPGSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-14(21-18(23)13-8-15-6-4-3-5-7-15)19(24)22-17-11-9-16(10-12-17)20(25)26-2/h3-14H,1-2H3,(H,21,23)(H,22,24)/b13-8+/t14-/m0/s1.
What are the key properties of methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate?
methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]benzoate is sourced from PubChem (CID 9068812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).