[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C21H28N2O4 — CID 8578317

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H28N2O4/c1-16(21(26)23-18-11-7-2-3-8-12-18)27-20(25)15-22-19(24)14-13-17-9-5-4-6-10-17/h4-6,9-10,13-14,16,18H,2-3,7-8,11-12,15H2,1H3,(H,22,24)(H,23,26)/b14-13+/t16-/m1/s1
InChIKeyCOTFPJYAEWQUSS-FIFPYPGSSA-N
MW372.47 g/mol
LogP2.59
Rot. Bonds7

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 8578317) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID8578317
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCCC1
InChIInChI=1S/C21H28N2O4/c1-16(21(26)23-18-11-7-2-3-8-12-18)27-20(25)15-22-19(24)14-13-17-9-5-4-6-10-17/h4-6,9-10,13-14,16,18H,2-3,7-8,11-12,15H2,1H3,(H,22,24)(H,23,26)/b14-13+/t16-/m1/s1
InChIKeyCOTFPJYAEWQUSS-FIFPYPGSSA-N
XLogP2.59
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578301
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578348
(E)-N-cycloheptyl-3-phenylprop-2-enamide
CID 6027758
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoate
CID 8940575
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520
[(2S)-3-(cyclohexylamino)-3-oxo-2-[[(E)-3-phenylprop-2-enoyl]amino]propyl] 2,2-dimethylpropanoate
CID 127040867
[1-(cyclohexylamino)-1-oxopropan-2-yl] benzoate
CID 42902121
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-phenylprop-2-enoate
CID 99005028
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874778
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874780

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 8578317) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is C[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is COTFPJYAEWQUSS-FIFPYPGSSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-16(21(26)23-18-11-7-2-3-8-12-18)27-20(25)15-22-19(24)14-13-17-9-5-4-6-10-17/h4-6,9-10,13-14,16,18H,2-3,7-8,11-12,15H2,1H3,(H,22,24)(H,23,26)/b14-13+/t16-/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 372.47 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 8578317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).