[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium

C14H22N3O4+ — CID 8933751

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH2+]CC(C)C
InChIInChI=1S/C14H21N3O4/c1-9(2)8-15-10(3)14(18)16-12-7-11(17(19)20)5-6-13(12)21-4/h5-7,9-10,15H,8H2,1-4H3,(H,16,18)/p+1/t10-/m0/s1
InChIKeyJSCGOTPKHXGKOK-JTQLQIEISA-O
MW296.35 g/mol
LogP1.15
Rot. Bonds7

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium (PubChem CID 8933751) has the molecular formula C14H22N3O4+ and a molecular weight of 296.35 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
PubChem CID8933751
Molecular FormulaC14H22N3O4+
Molecular Weight296.35 g/mol
Exact Mass296.16
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH2+]CC(C)C
InChIInChI=1S/C14H21N3O4/c1-9(2)8-15-10(3)14(18)16-12-7-11(17(19)20)5-6-13(12)21-4/h5-7,9-10,15H,8H2,1-4H3,(H,16,18)/p+1/t10-/m0/s1
InChIKeyJSCGOTPKHXGKOK-JTQLQIEISA-O
XLogP1.15
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.15
H-Bond Donors ≤ 52
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

2-amino-N-(2-methoxy-5-nitrophenyl)-4-methylpentanamide
CID 43426915
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
N-(2-methoxy-5-nitrophenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782119
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2657422
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
1-ethyl-3-(2-methoxy-5-nitrophenyl)urea
CID 75412823
(2R)-N-(2-methoxy-5-nitrophenyl)-2-(2-nitrophenoxy)propanamide
CID 7819024
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 9431803
2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 46809805
(2S)-N-(2-methoxy-5-nitrophenyl)-2-pyrrolidin-1-ium-1-ylpropanamide
CID 7815568
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-methylbutanamide
CID 4923027

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium (CID 8933751) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH2+]CC(C)C.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
The InChIKey is JSCGOTPKHXGKOK-JTQLQIEISA-O. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)8-15-10(3)14(18)16-12-7-11(17(19)20)5-6-13(12)21-4/h5-7,9-10,15H,8H2,1-4H3,(H,16,18)/p+1/t10-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium has a molecular weight of 296.35 g/mol, XLogP of 1.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium is sourced from PubChem (CID 8933751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).