[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

C20H25N4O5S+ — CID 2608985

IUPAC[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C20H24N4O5S/c1-13(20(26)22-16-11-14(24(27)28)9-10-17(16)29-3)23(2)12-19(25)21-15-7-5-6-8-18(15)30-4/h5-11,13H,12H2,1-4H3,(H,21,25)(H,22,26)/p+1/t13-/m0/s1
InChIKeyOEWOXKYFYPDJED-ZDUSSCGKSA-O
MW433.51 g/mol
LogP1.81
Rot. Bonds9

About [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium

[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (PubChem CID 2608985) has the molecular formula C20H25N4O5S+ and a molecular weight of 433.51 g/mol. Its IUPAC name is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
PubChem CID2608985
Molecular FormulaC20H25N4O5S+
Molecular Weight433.51 g/mol
Exact Mass433.15
IUPAC Name[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccccc1SC
InChIInChI=1S/C20H24N4O5S/c1-13(20(26)22-16-11-14(24(27)28)9-10-17(16)29-3)23(2)12-19(25)21-15-7-5-6-8-18(15)30-4/h5-11,13H,12H2,1-4H3,(H,21,25)(H,22,26)/p+1/t13-/m0/s1
InChIKeyOEWOXKYFYPDJED-ZDUSSCGKSA-O
XLogP1.81
TPSA115.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]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

[2-(dimethylamino)-2-oxoethyl]-[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8712146
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514514
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261709
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[(4-methylphenyl)methyl]azanium
CID 8517304
(4-ethylphenyl)methyl-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 8515680
(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-[(3-methylthiophen-2-yl)methyl]azanium
CID 9433868
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium
CID 8814361
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884
[(2S)-1-anilino-1-oxopropan-2-yl]-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658265
[(2S)-1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl]-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 8019247

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The IUPAC name of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium (CID 2608985) is [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The canonical SMILES for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@H](C)[NH+](C)CC(=O)Nc1ccccc1SC.
What is the InChIKey of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
The InChIKey is OEWOXKYFYPDJED-ZDUSSCGKSA-O. The full InChI is InChI=1S/C20H24N4O5S/c1-13(20(26)22-16-11-14(24(27)28)9-10-17(16)29-3)23(2)12-19(25)21-15-7-5-6-8-18(15)30-4/h5-11,13H,12H2,1-4H3,(H,21,25)(H,22,26)/p+1/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium?
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium has a molecular weight of 433.51 g/mol, XLogP of 1.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 2608985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).