(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide

C18H17ClN2O4 — CID 46868155

IUPAC(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
SMILESC[C@@H](C(=O)C(=O)Nc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(17(22)18(23)20-15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,12,16H,11H2,1H3,(H,20,23)/t12-,16+/m1/s1
InChIKeySGHUZGOHYJGCQR-WBMJQRKESA-N
MW360.80 g/mol
LogP3.54
Rot. Bonds7

About (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide

(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide (PubChem CID 46868155) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide.

Molecular Properties

Compound Name(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
PubChem CID46868155
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Name(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
SMILESC[C@@H](C(=O)C(=O)Nc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClN2O4/c1-12(17(22)18(23)20-15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,12,16H,11H2,1H3,(H,20,23)/t12-,16+/m1/s1
InChIKeySGHUZGOHYJGCQR-WBMJQRKESA-N
XLogP3.54
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
dibenzyl 2-[1-(4-chlorophenyl)-2-nitroethyl]propanedioate
CID 138972811
2-benzyl-3-(4-hydroxyphenyl)-4-nitro-N-phenylbutanamide
CID 15525486
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
2-acetyl-N-(2,4-dichlorophenyl)-4-nitro-3-phenylbutanamide
CID 54590276
(2S,3S)-4-nitro-3-phenyl-2-sulfanylbutanoic acid
CID 102475512
(2S,3R)-4-nitro-2,3-diphenyl-1-trimethylsilylbutan-1-one
CID 71546472
(2S)-N-(4-chlorophenyl)-2-methyl-3-phenylpropanamide
CID 793554
(3S,4S)-3-hydroxy-5-nitro-4-phenylpentan-2-one
CID 11858941
2-[(4-chlorophenyl)sulfonylamino]-N-phenylpropanamide
CID 50740302

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide?
The IUPAC name of (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide (CID 46868155) is (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide.
What is the SMILES notation for (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide?
The canonical SMILES for (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide is C[C@@H](C(=O)C(=O)Nc1ccccc1)[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide?
The InChIKey is SGHUZGOHYJGCQR-WBMJQRKESA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-12(17(22)18(23)20-15-5-3-2-4-6-15)16(11-21(24)25)13-7-9-14(19)10-8-13/h2-10,12,16H,11H2,1H3,(H,20,23)/t12-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide?
(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide has a molecular weight of 360.80 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide is sourced from PubChem (CID 46868155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).