(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide

C18H20N2O4 — CID 102496979

IUPAC(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
SMILESCNC(=O)[C@@H](c1ccc(OC)cc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H20N2O4/c1-19-18(21)17(14-8-10-15(24-2)11-9-14)16(12-20(22)23)13-6-4-3-5-7-13/h3-11,16-17H,12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyZXGDSVJLNCGPPE-SJORKVTESA-N
MW328.37 g/mol
LogP2.59
Rot. Bonds7

About (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide

(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide (PubChem CID 102496979) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide.

Molecular Properties

Compound Name(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
PubChem CID102496979
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
SMILESCNC(=O)[C@@H](c1ccc(OC)cc1)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C18H20N2O4/c1-19-18(21)17(14-8-10-15(24-2)11-9-14)16(12-20(22)23)13-6-4-3-5-7-13/h3-11,16-17H,12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1
InChIKeyZXGDSVJLNCGPPE-SJORKVTESA-N
XLogP2.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
methyl (1Z,2S,3R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonyl-4-nitro-2-phenylbutanimidate
CID 46222533
3-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]pentane-2,4-dione
CID 71812882
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]propanedinitrile
CID 121000504
(1E,6E)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53348923
1-[1,1-bis(benzenesulfonyl)-3-nitropropan-2-yl]-4-methoxybenzene
CID 139257025
methyl (3R,4S)-4-(4-fluorophenyl)-5-nitro-3-phenylpentanoate
CID 44604177
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide?
The IUPAC name of (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide (CID 102496979) is (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide.
What is the SMILES notation for (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide?
The canonical SMILES for (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide is CNC(=O)[C@@H](c1ccc(OC)cc1)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide?
The InChIKey is ZXGDSVJLNCGPPE-SJORKVTESA-N. The full InChI is InChI=1S/C18H20N2O4/c1-19-18(21)17(14-8-10-15(24-2)11-9-14)16(12-20(22)23)13-6-4-3-5-7-13/h3-11,16-17H,12H2,1-2H3,(H,19,21)/t16-,17+/m1/s1.
What are the key properties of (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide?
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide has a molecular weight of 328.37 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide is sourced from PubChem (CID 102496979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).