[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

C23H24N2O4 — CID 8578348

IUPAC[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H24N2O4/c1-16(23(28)25-20-12-11-18-8-5-9-19(18)14-20)29-22(27)15-24-21(26)13-10-17-6-3-2-4-7-17/h2-4,6-7,10-14,16H,5,8-9,15H2,1H3,(H,24,26)(H,25,28)/b13-10+/t16-/m1/s1
InChIKeyVUJSWQCKHUYKSJ-QSOAKEGCSA-N
MW392.46 g/mol
LogP2.88
Rot. Bonds7

About [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate

[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (PubChem CID 8578348) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
PubChem CID8578348
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
SMILESC[C@@H](OC(=O)CNC(=O)/C=C/c1ccccc1)C(=O)Nc1ccc2c(c1)CCC2
InChIInChI=1S/C23H24N2O4/c1-16(23(28)25-20-12-11-18-8-5-9-19(18)14-20)29-22(27)15-24-21(26)13-10-17-6-3-2-4-7-17/h2-4,6-7,10-14,16H,5,8-9,15H2,1H3,(H,24,26)(H,25,28)/b13-10+/t16-/m1/s1
InChIKeyVUJSWQCKHUYKSJ-QSOAKEGCSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 52.88
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-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991402
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578317
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 8578301
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8981178
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991532
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8983015
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
[1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-acetamidopropanoate
CID 45354771
[(2R)-1-anilino-1-oxopropan-2-yl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010390
(2S)-N-(2,3-dihydro-1H-inden-5-yl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 9459764
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-(4-formyl-2-methoxyphenoxy)acetate
CID 8988355
3-amino-N-(2,3-dihydro-1H-inden-5-yl)-2-methyl-3-phenylpropanamide;hydrochloride
CID 119678167

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The IUPAC name of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate (CID 8578348) is [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate.
What is the SMILES notation for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The canonical SMILES for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-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)Nc1ccc2c(c1)CCC2.
What is the InChIKey of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
The InChIKey is VUJSWQCKHUYKSJ-QSOAKEGCSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-16(23(28)25-20-12-11-18-8-5-9-19(18)14-20)29-22(27)15-24-21(26)13-10-17-6-3-2-4-7-17/h2-4,6-7,10-14,16H,5,8-9,15H2,1H3,(H,24,26)(H,25,28)/b13-10+/t16-/m1/s1.
What are the key properties of [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate?
[(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate has a molecular weight of 392.46 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate is sourced from PubChem (CID 8578348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).