[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C19H18N2O5 — CID 7852576

IUPAC[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H18N2O5/c1-14(19(23)20-13-16-5-3-2-4-6-16)26-18(22)12-9-15-7-10-17(11-8-15)21(24)25/h2-12,14H,13H2,1H3,(H,20,23)/b12-9+/t14-/m1/s1
InChIKeyLGIOLIZNKCIIFX-BRADTZPFSA-N
MW354.36 g/mol
LogP2.86
Rot. Bonds7

About [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852576) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852576
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1
InChIInChI=1S/C19H18N2O5/c1-14(19(23)20-13-16-5-3-2-4-6-16)26-18(22)12-9-15-7-10-17(11-8-15)21(24)25/h2-12,14H,13H2,1H3,(H,20,23)/b12-9+/t14-/m1/s1
InChIKeyLGIOLIZNKCIIFX-BRADTZPFSA-N
XLogP2.86
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996609
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852584
[(2R)-1-(2-methylsulfanylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852657
[1-(benzylamino)-1-oxopropan-2-yl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357258
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 7795048
[1-(benzylamino)-1-oxopropan-2-yl] 3-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]prop-2-enoate
CID 4832601
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloro-5-nitrobenzoate
CID 7486608
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852691
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852576) is [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is C[C@@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is LGIOLIZNKCIIFX-BRADTZPFSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-14(19(23)20-13-16-5-3-2-4-6-16)26-18(22)12-9-15-7-10-17(11-8-15)21(24)25/h2-12,14H,13H2,1H3,(H,20,23)/b12-9+/t14-/m1/s1.
What are the key properties of [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 354.36 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).