[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium

C21H25FN3O3+ — CID 8859131

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccc2c(c1)CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN3O3/c1-13(16-8-7-15-5-3-4-6-17(15)11-16)23-14(2)21(26)24-18-9-10-19(22)20(12-18)25(27)28/h7-14,23H,3-6H2,1-2H3,(H,24,26)/p+1/t13-,14+/m1/s1
InChIKeyOMCPMGAMQYSIQZ-KGLIPLIRSA-O
MW386.45 g/mol
LogP3.26
Rot. Bonds6

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium (PubChem CID 8859131) has the molecular formula C21H25FN3O3+ and a molecular weight of 386.45 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
PubChem CID8859131
Molecular FormulaC21H25FN3O3+
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
SMILESC[C@H]([NH2+][C@H](C)c1ccc2c(c1)CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C21H24FN3O3/c1-13(16-8-7-15-5-3-4-6-17(15)11-16)23-14(2)21(26)24-18-9-10-19(22)20(12-18)25(27)28/h7-14,23H,3-6H2,1-2H3,(H,24,26)/p+1/t13-,14+/m1/s1
InChIKeyOMCPMGAMQYSIQZ-KGLIPLIRSA-O
XLogP3.26
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8645949
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl]-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
CID 8859206
[(1R,2R,3S)-2,3-dimethylcyclohexyl]-[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]azanium
CID 11939562
[(2R)-1-amino-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
CID 8859258
(2R)-2-cyclopentylsulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 8763649
2-(3,5-dimethylphenoxy)-N-(4-fluoro-3-nitrophenyl)propanamide
CID 3381118
(2R)-2-(3-acetamido-4-fluoroanilino)-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25483651
(2S)-2-(2,3-dihydro-1H-inden-5-ylamino)-N-(4-nitrophenyl)propanamide
CID 25408377
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
N-(4-fluoro-3-nitrophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 72684236
2-amino-N-(4-fluoro-3-nitrophenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289947

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium (CID 8859131) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium is C[C@H]([NH2+][C@H](C)c1ccc2c(c1)CCCC2)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium?
The InChIKey is OMCPMGAMQYSIQZ-KGLIPLIRSA-O. The full InChI is InChI=1S/C21H24FN3O3/c1-13(16-8-7-15-5-3-4-6-17(15)11-16)23-14(2)21(26)24-18-9-10-19(22)20(12-18)25(27)28/h7-14,23H,3-6H2,1-2H3,(H,24,26)/p+1/t13-,14+/m1/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium has a molecular weight of 386.45 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium is sourced from PubChem (CID 8859131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).