methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate

C16H20N2O5 — CID 2286982

IUPACmethyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-11(2)9-14(16(20)23-3)17-15(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11,14H,9H2,1-3H3,(H,17,19)/b8-7+/t14-/m1/s1
InChIKeyBSJWLQOIARYWRE-HSBSLETESA-N
MW320.35 g/mol
LogP2.31
Rot. Bonds7

About methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate

methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate (PubChem CID 2286982) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
PubChem CID2286982
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Namemethyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate
SMILESCOC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O5/c1-11(2)9-14(16(20)23-3)17-15(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11,14H,9H2,1-3H3,(H,17,19)/b8-7+/t14-/m1/s1
InChIKeyBSJWLQOIARYWRE-HSBSLETESA-N
XLogP2.31
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.31
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

methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 43092456
(E)-3-(3-nitrophenyl)-N-[(2R)-pentan-2-yl]prop-2-enamide
CID 2209794
(2S)-4-hydroxy-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]butanoic acid
CID 107821598
(E)-N-(1-hydroxy-4-methylpentan-3-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 103750780
methyl 4-methyl-2-[[2-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxyacetyl]amino]pentanoate
CID 5344639
methyl 2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoate
CID 43422745
N-(1-aminopentan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 77058210
(2S)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]-N-propylpropanamide
CID 7581904
methyl 2-[3-(3-nitrophenyl)prop-2-enoylamino]acetate
CID 5060069
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate (CID 2286982) is methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate is COC(=O)[C@@H](CC(C)C)NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate?
The InChIKey is BSJWLQOIARYWRE-HSBSLETESA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11(2)9-14(16(20)23-3)17-15(19)8-7-12-5-4-6-13(10-12)18(21)22/h4-8,10-11,14H,9H2,1-3H3,(H,17,19)/b8-7+/t14-/m1/s1.
What are the key properties of methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate?
methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate has a molecular weight of 320.35 g/mol, XLogP of 2.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 2286982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).