[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

C21H22N3O4S+ — CID 9050636

IUPAC[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH2+][C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H21N3O4S/c1-14(21(25)23-17-13-16(24(26)27)10-11-18(17)28-2)22-20(19-9-6-12-29-19)15-7-4-3-5-8-15/h3-14,20,22H,1-2H3,(H,23,25)/p+1/t14-,20-/m1/s1
InChIKeyRQJCWXLKZHULQQ-JLTOFOAXSA-O
MW412.49 g/mol
LogP3.34
Rot. Bonds8

About [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium

[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9050636) has the molecular formula C21H22N3O4S+ and a molecular weight of 412.49 g/mol. Its IUPAC name is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9050636
Molecular FormulaC21H22N3O4S+
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH2+][C@H](c1ccccc1)c1cccs1
InChIInChI=1S/C21H21N3O4S/c1-14(21(25)23-17-13-16(24(26)27)10-11-18(17)28-2)22-20(19-9-6-12-29-19)15-7-4-3-5-8-15/h3-14,20,22H,1-2H3,(H,23,25)/p+1/t14-,20-/m1/s1
InChIKeyRQJCWXLKZHULQQ-JLTOFOAXSA-O
XLogP3.34
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.34
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'}

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Related Compounds

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050863
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051311
2-amino-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylacetamide
CID 115285994
(2S)-N-(2-methoxy-5-nitrophenyl)-2-phenylpropanamide
CID 897896
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052114
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-(2-methylpropyl)azanium
CID 8933751
benzhydryl-[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
CID 8545459
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7265743
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7265744
[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl] (2R)-2-phenylbutanoate
CID 8753853
N-(2-methoxy-5-nitrophenyl)-2-(methylamino)propanamide
CID 60638823
2-(2-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 24527884

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium (CID 9050636) is [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is COc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H](C)[NH2+][C@H](c1ccccc1)c1cccs1.
What is the InChIKey of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is RQJCWXLKZHULQQ-JLTOFOAXSA-O. The full InChI is InChI=1S/C21H21N3O4S/c1-14(21(25)23-17-13-16(24(26)27)10-11-18(17)28-2)22-20(19-9-6-12-29-19)15-7-4-3-5-8-15/h3-14,20,22H,1-2H3,(H,23,25)/p+1/t14-,20-/m1/s1.
What are the key properties of [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium?
[(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 412.49 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9050636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).