[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

C17H22N3O4S+ — CID 9434088

IUPAC[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+](C)Cc1sccc1C
InChIInChI=1S/C17H21N3O4S/c1-11-7-8-25-16(11)10-19(3)12(2)17(21)18-14-6-5-13(20(22)23)9-15(14)24-4/h5-9,12H,10H2,1-4H3,(H,18,21)/p+1/t12-/m1/s1
InChIKeyUJBDIKCUSXPMFH-GFCCVEGCSA-O
MW364.45 g/mol
LogP2.02
Rot. Bonds7

About [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium

[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (PubChem CID 9434088) has the molecular formula C17H22N3O4S+ and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
PubChem CID9434088
Molecular FormulaC17H22N3O4S+
Molecular Weight364.45 g/mol
Exact Mass364.13
IUPAC Name[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+](C)Cc1sccc1C
InChIInChI=1S/C17H21N3O4S/c1-11-7-8-25-16(11)10-19(3)12(2)17(21)18-14-6-5-13(20(22)23)9-15(14)24-4/h5-9,12H,10H2,1-4H3,(H,18,21)/p+1/t12-/m1/s1
InChIKeyUJBDIKCUSXPMFH-GFCCVEGCSA-O
XLogP2.02
TPSA85.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium 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

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
(6-methoxynaphthalen-2-yl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9054234
(4,5-dimethoxy-2-methylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8550948
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433876
methyl-[(3-methylthiophen-2-yl)methyl]-[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9265037
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-3-methylbutanamide
CID 61179494
(2S)-2-amino-N-(2-methoxy-4-nitrophenyl)-4-methylpentanamide
CID 61179493
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
(2S)-2-[(2-methoxy-4-nitrophenyl)carbamoylamino]propanoic acid
CID 62881546

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The IUPAC name of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium (CID 9434088) is [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The canonical SMILES for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[NH+](C)Cc1sccc1C.
What is the InChIKey of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
The InChIKey is UJBDIKCUSXPMFH-GFCCVEGCSA-O. The full InChI is InChI=1S/C17H21N3O4S/c1-11-7-8-25-16(11)10-19(3)12(2)17(21)18-14-6-5-13(20(22)23)9-15(14)24-4/h5-9,12H,10H2,1-4H3,(H,18,21)/p+1/t12-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium?
[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium has a molecular weight of 364.45 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9434088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).