(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide

C20H24FN3O3 — CID 8645952

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
SMILESCC(C)C[C@@H](N[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)/t14-,18+/m0/s1
InChIKeyQWHBIPGCMKAFGQ-KBXCAEBGSA-N
MW373.43 g/mol
LogP4.44
Rot. Bonds8

About (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide (PubChem CID 8645952) has the molecular formula C20H24FN3O3 and a molecular weight of 373.43 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
PubChem CID8645952
Molecular FormulaC20H24FN3O3
Molecular Weight373.43 g/mol
Exact Mass373.18
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
SMILESCC(C)C[C@@H](N[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)/t14-,18+/m0/s1
InChIKeyQWHBIPGCMKAFGQ-KBXCAEBGSA-N
XLogP4.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-N-(4-fluoro-3-nitrophenyl)-2-[[(1S)-1-(4-methoxyphenyl)propyl]amino]propanamide
CID 8646157
(2S)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]-N-phenylpropanamide
CID 8645970
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
(2R)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 25483087
N-[3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
CID 55363388
(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
CID 9207739
N-[(1S)-3-(4-fluoro-3-nitroanilino)-3-oxo-1-phenylpropyl]benzamide
CID 9207747
(2R)-N-(2-methoxy-4-nitrophenyl)-2-[[(1S)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645964
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide (CID 8645952) is (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide is CC(C)C[C@@H](N[C@@H](C)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide?
The InChIKey is QWHBIPGCMKAFGQ-KBXCAEBGSA-N. 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)/t14-,18+/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide has a molecular weight of 373.43 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide is sourced from PubChem (CID 8645952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).