[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

C18H21N3O5 — CID 7852691

IUPAC[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c1-12(2)18(4,11-19)20-17(23)13(3)26-16(22)10-7-14-5-8-15(9-6-14)21(24)25/h5-10,12-13H,1-4H3,(H,20,23)/b10-7+/t13-,18-/m0/s1
InChIKeyZLYZUDOTPHBXAE-PMJLSPMKSA-N
MW359.38 g/mol
LogP2.59
Rot. Bonds7

About [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (PubChem CID 7852691) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
PubChem CID7852691
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
SMILESCC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c1-12(2)18(4,11-19)20-17(23)13(3)26-16(22)10-7-14-5-8-15(9-6-14)21(24)25/h5-10,12-13H,1-4H3,(H,20,23)/b10-7+/t13-,18-/m0/s1
InChIKeyZLYZUDOTPHBXAE-PMJLSPMKSA-N
XLogP2.59
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate 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

[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-nitrobenzoate
CID 7834905
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 30025363
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852576
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 18100389
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
CID 7865335
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860598
[(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-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7860595
[(2R)-1-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 11917662
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852676
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 7852764

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate (CID 7852691) is [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
The InChIKey is ZLYZUDOTPHBXAE-PMJLSPMKSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12(2)18(4,11-19)20-17(23)13(3)26-16(22)10-7-14-5-8-15(9-6-14)21(24)25/h5-10,12-13H,1-4H3,(H,20,23)/b10-7+/t13-,18-/m0/s1.
What are the key properties of [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate?
[(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate has a molecular weight of 359.38 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] (E)-3-(4-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 7852691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).