[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

C21H28N2O4 — CID 11934989

IUPAC[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C21H28N2O4/c1-15-8-6-7-11-18(15)23-20(25)14-27-21(26)16(2)22-19(24)13-12-17-9-4-3-5-10-17/h3-5,9-10,12-13,15-16,18H,6-8,11,14H2,1-2H3,(H,22,24)(H,23,25)/b13-12+/t15-,16+,18+/m1/s1
InChIKeyWYXWDVBMPFFOSO-MOPDGPKBSA-N
MW372.46 g/mol
LogP2.44
Rot. Bonds7

About [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate

[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (PubChem CID 11934989) has the molecular formula C21H28N2O4 and a molecular weight of 372.46 g/mol. Its IUPAC name is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
PubChem CID11934989
Molecular FormulaC21H28N2O4
Molecular Weight372.46 g/mol
Exact Mass372.20
IUPAC Name[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
SMILESC[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C21H28N2O4/c1-15-8-6-7-11-18(15)23-20(25)14-27-21(26)16(2)22-19(24)13-12-17-9-4-3-5-10-17/h3-5,9-10,12-13,15-16,18H,6-8,11,14H2,1-2H3,(H,22,24)(H,23,25)/b13-12+/t15-,16+,18+/m1/s1
InChIKeyWYXWDVBMPFFOSO-MOPDGPKBSA-N
XLogP2.44
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 52.44
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

[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-2-phenylethenyl]sulfonylamino]propanoate
CID 8849280
2-[(Z)-benzylideneamino]oxy-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7644084
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2,2-diphenylacetate
CID 7749921
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940535
[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7563605
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284737
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] benzoate
CID 2516908
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-phenylbutanoate
CID 11916917
2-[3-(4-methoxyphenyl)prop-2-enoylamino]-N-(2-methylcyclohexyl)propanamide
CID 75125584
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-3-methyl-2-[(2-phenoxyacetyl)amino]butanoate
CID 11934185
[2-(4-carbamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8939992
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841795

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The IUPAC name of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate (CID 11934989) is [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)OCC(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
The InChIKey is WYXWDVBMPFFOSO-MOPDGPKBSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15-8-6-7-11-18(15)23-20(25)14-27-21(26)16(2)22-19(24)13-12-17-9-4-3-5-10-17/h3-5,9-10,12-13,15-16,18H,6-8,11,14H2,1-2H3,(H,22,24)(H,23,25)/b13-12+/t15-,16+,18+/m1/s1.
What are the key properties of [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate?
[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate has a molecular weight of 372.46 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate is sourced from PubChem (CID 11934989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).