[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C22H24N2O5 — CID 7860595

IUPAC[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H24N2O5/c1-16(8-9-18-6-4-3-5-7-18)23-22(26)17(2)29-21(25)15-12-19-10-13-20(14-11-19)24(27)28/h3-7,10-17H,8-9H2,1-2H3,(H,23,26)/b15-12+/t16-,17-/m0/s1
InChIKeyYPVSLZJAUYTUEI-LHGWUTHLSA-N
MW396.44 g/mol
LogP3.68
Rot. Bonds9

About [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7860595) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7860595
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H24N2O5/c1-16(8-9-18-6-4-3-5-7-18)23-22(26)17(2)29-21(25)15-12-19-10-13-20(14-11-19)24(27)28/h3-7,10-17H,8-9H2,1-2H3,(H,23,26)/b15-12+/t16-,17-/m0/s1
InChIKeyYPVSLZJAUYTUEI-LHGWUTHLSA-N
XLogP3.68
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.68
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

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187477
(E)-3-(4-nitrophenyl)-N-[(2S)-4-phenylbutan-2-yl]prop-2-enamide
CID 51417547
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7794034
[(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
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
(2S)-2-amino-N-[(3S)-6-(4-nitrophenyl)-4-oxo-1-phenylhex-5-en-3-yl]-3-phenylpropanamide
CID 173299996
[1-oxo-1-(propan-2-ylamino)propan-2-yl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 55365994
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(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-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 7787954

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7860595) is [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is YPVSLZJAUYTUEI-LHGWUTHLSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-16(8-9-18-6-4-3-5-7-18)23-22(26)17(2)29-21(25)15-12-19-10-13-20(14-11-19)24(27)28/h3-7,10-17H,8-9H2,1-2H3,(H,23,26)/b15-12+/t16-,17-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 396.44 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7860595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).