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

C18H22N2O4 — CID 8940575

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1CC1
InChIInChI=1S/C18H22N2O4/c1-12(18(23)24-13(2)17(22)20-15-9-10-15)19-16(21)11-8-14-6-4-3-5-7-14/h3-8,11-13,15H,9-10H2,1-2H3,(H,19,21)(H,20,22)/b11-8+/t12-,13-/m0/s1
InChIKeyPZFVOLMXHGFZIP-DPGNGVPNSA-N
MW330.38 g/mol
LogP1.41
Rot. Bonds7

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

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 8940575) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID8940575
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1CC1
InChIInChI=1S/C18H22N2O4/c1-12(18(23)24-13(2)17(22)20-15-9-10-15)19-16(21)11-8-14-6-4-3-5-7-14/h3-8,11-13,15H,9-10H2,1-2H3,(H,19,21)(H,20,22)/b11-8+/t12-,13-/m0/s1
InChIKeyPZFVOLMXHGFZIP-DPGNGVPNSA-N
XLogP1.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.41
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

N-(4-hydroxycyclohexyl)-2-(3-phenylprop-2-enoylamino)propanamide
CID 110877650
[(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
[(2S)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939556
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578317
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842663
N-cyclopropyl-3-[2-[[(E)-3-phenylprop-2-enoyl]amino]propanoylamino]benzamide
CID 55440201
N-methyl-2-(3-phenylprop-2-enoylamino)propanamide
CID 75266241
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 11934989
N-[1-(cyclohexanecarbonyl)piperidin-4-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 55691057
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284785
2-methyl-N-[1-[2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]piperidin-4-yl]benzamide
CID 55689247

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 8940575) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)O[C@@H](C)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is PZFVOLMXHGFZIP-DPGNGVPNSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-12(18(23)24-13(2)17(22)20-15-9-10-15)19-16(21)11-8-14-6-4-3-5-7-14/h3-8,11-13,15H,9-10H2,1-2H3,(H,19,21)(H,20,22)/b11-8+/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 330.38 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 8940575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).