(2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium

C17H16BrN2O4Y- — CID 58729198

IUPAC(2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium
SMILESC[C@](O)(CCc1ccc(Br)cc1)C(=O)Nc1c[c-]c([N+](=O)[O-])cc1.[Y]
InChIInChI=1S/C17H16BrN2O4.Y/c1-17(22,11-10-12-2-4-13(18)5-3-12)16(21)19-14-6-8-15(9-7-14)20(23)24;/h2-8,22H,10-11H2,1H3,(H,19,21);/q-1;/t17-;/m0./s1
InChIKeyAVBFJVINCWQIKE-LMOVPXPDSA-N
MW481.14 g/mol
LogP3.48
Rot. Bonds6

About (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium

(2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium (PubChem CID 58729198) has the molecular formula C17H16BrN2O4Y- and a molecular weight of 481.14 g/mol. Its IUPAC name is (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium.

Molecular Properties

Compound Name(2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium
PubChem CID58729198
Molecular FormulaC17H16BrN2O4Y-
Molecular Weight481.14 g/mol
Exact Mass479.94
IUPAC Name(2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium
SMILESC[C@](O)(CCc1ccc(Br)cc1)C(=O)Nc1c[c-]c([N+](=O)[O-])cc1.[Y]
InChIInChI=1S/C17H16BrN2O4.Y/c1-17(22,11-10-12-2-4-13(18)5-3-12)16(21)19-14-6-8-15(9-7-14)20(23)24;/h2-8,22H,10-11H2,1H3,(H,19,21);/q-1;/t17-;/m0./s1
InChIKeyAVBFJVINCWQIKE-LMOVPXPDSA-N
XLogP3.48
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.14
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-pyridin-4-ylbutanamide
CID 58860949
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-4-phenylbutanamide
CID 59129789
4-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 10433296
(2R)-N-(2-bromo-4-pyridinyl)-2-hydroxy-2-methyl-4-phenylbutanamide
CID 129406934
(2S)-2-hydroxy-2-methyl-N-(4-methylbenzene-5-id-1-yl)-3-(4-methylphenyl)propanamide;yttrium
CID 58930733
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
N,2-dihydroxy-2-methyl-4-phenylbutanamide
CID 18686340
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
(2S)-2-hydroxy-2-methyl-3-nitro-N-pyridin-4-ylpropanamide
CID 164680328
3-(4-acetamidophenyl)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 10320189
(2R)-2,3-dihydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 102197176
N-[2-(4-bromophenyl)ethyl]-2,2-dimethylpropanamide
CID 4271588

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium?
The IUPAC name of (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium (CID 58729198) is (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium.
What is the SMILES notation for (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium?
The canonical SMILES for (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium is C[C@](O)(CCc1ccc(Br)cc1)C(=O)Nc1c[c-]c([N+](=O)[O-])cc1.[Y].
What is the InChIKey of (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium?
The InChIKey is AVBFJVINCWQIKE-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H16BrN2O4.Y/c1-17(22,11-10-12-2-4-13(18)5-3-12)16(21)19-14-6-8-15(9-7-14)20(23)24;/h2-8,22H,10-11H2,1H3,(H,19,21);/q-1;/t17-;/m0./s1.
What are the key properties of (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium?
(2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium has a molecular weight of 481.14 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-bromophenyl)-2-hydroxy-2-methyl-N-(4-nitrobenzene-5-id-1-yl)butanamide;yttrium is sourced from PubChem (CID 58729198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).