[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium

C20H25FN3O3+ — CID 8645949

IUPAC[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
SMILESCC(C)C[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H24FN3O3/c1-13(2)11-18(15-7-5-4-6-8-15)22-14(3)20(25)23-16-9-10-17(21)19(12-16)24(26)27/h4-10,12-14,18,22H,11H2,1-3H3,(H,23,25)/p+1/t14-,18-/m0/s1
InChIKeyQWHBIPGCMKAFGQ-KSSFIOAISA-O
MW374.44 g/mol
LogP3.41
Rot. Bonds8

About [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium

[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium (PubChem CID 8645949) has the molecular formula C20H25FN3O3+ and a molecular weight of 374.44 g/mol. Its IUPAC name is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium.

Molecular Properties

Compound Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
PubChem CID8645949
Molecular FormulaC20H25FN3O3+
Molecular Weight374.44 g/mol
Exact Mass374.19
IUPAC Name[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
SMILESCC(C)C[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H24FN3O3/c1-13(2)11-18(15-7-5-4-6-8-15)22-14(3)20(25)23-16-9-10-17(21)19(12-16)24(26)27/h4-10,12-14,18,22H,11H2,1-3H3,(H,23,25)/p+1/t14-,18-/m0/s1
InChIKeyQWHBIPGCMKAFGQ-KSSFIOAISA-O
XLogP3.41
TPSA88.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.41
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)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645952
[(1S)-3-methyl-1-phenylbutyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 8645928
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]azanium
CID 8859131
(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9207739
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
(2R)-2-(2-chlorophenyl)sulfanyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 7950434
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7798013
ethane;N-(4-methyl-3-nitrophenyl)-2,2-diphenylacetamide
CID 143201282
propan-2-yl N-(4-fluoro-3-nitrophenyl)carbamate
CID 107812713
N-[3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
CID 55363388

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium?
The IUPAC name of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium (CID 8645949) is [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium.
What is the SMILES notation for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium?
The canonical SMILES for [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium is CC(C)C[C@H]([NH2+][C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium?
The InChIKey is QWHBIPGCMKAFGQ-KSSFIOAISA-O. The full InChI is InChI=1S/C20H24FN3O3/c1-13(2)11-18(15-7-5-4-6-8-15)22-14(3)20(25)23-16-9-10-17(21)19(12-16)24(26)27/h4-10,12-14,18,22H,11H2,1-3H3,(H,23,25)/p+1/t14-,18-/m0/s1.
What are the key properties of [(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium?
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium has a molecular weight of 374.44 g/mol, XLogP of 3.41, 8 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]-[(1S)-3-methyl-1-phenylbutyl]azanium is sourced from PubChem (CID 8645949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).