(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C19H20FN3O4 — CID 9207739

IUPAC(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN3O4/c1-12(2)18(22-17(24)10-13-6-4-3-5-7-13)19(25)21-14-8-9-15(20)16(11-14)23(26)27/h3-9,11-12,18H,10H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyKQMXFNXARSCQEE-SFHVURJKSA-N
MW373.38 g/mol
LogP3.06
Rot. Bonds7

About (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 9207739) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID9207739
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20FN3O4/c1-12(2)18(22-17(24)10-13-6-4-3-5-7-13)19(25)21-14-8-9-15(20)16(11-14)23(26)27/h3-9,11-12,18H,10H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1
InChIKeyKQMXFNXARSCQEE-SFHVURJKSA-N
XLogP3.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.06
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

benzyl N-[(2S,3S)-1-(4-fluoro-3-nitroanilino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 9207732
2-phenyl-N-[2,2,2-trichloro-1-[(4-fluoro-3-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 90094149
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-3-methyl-N-(3-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 9038834
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 8564062
(2S)-2-amino-N-(4-fluoro-3-nitrophenyl)propanamide
CID 61145688
N-(4-fluoro-3-nitrophenyl)-2-(4-fluorophenyl)acetamide
CID 797948
2-acetamido-N-(4-ethyl-3-nitrophenyl)-3-methylbutanamide
CID 86925247
(2R)-3-methyl-N-(2-methyl-4-pyridinyl)-2-[(2-phenylacetyl)amino]butanamide
CID 96526958
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
(2S)-N-(4-fluoro-3-nitrophenyl)-2-[[(1R)-3-methyl-1-phenylbutyl]amino]propanamide
CID 8645952
[(2S)-1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl]-[(1S)-3-methyl-1-phenylbutyl]azanium
CID 8645949

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 9207739) is (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide is CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is KQMXFNXARSCQEE-SFHVURJKSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-12(2)18(22-17(24)10-13-6-4-3-5-7-13)19(25)21-14-8-9-15(20)16(11-14)23(26)27/h3-9,11-12,18H,10H2,1-2H3,(H,21,25)(H,22,24)/t18-/m0/s1.
What are the key properties of (2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
(2S)-N-(4-fluoro-3-nitrophenyl)-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 373.38 g/mol, XLogP of 3.06, 7 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)-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 9207739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).