(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide

C19H22N2O5 — CID 11199140

IUPAC(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C[C@@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5/c1-13(19(24)14-8-4-3-5-9-14)20(2)18(23)12-17(22)15-10-6-7-11-16(15)21(25)26/h3-11,13,17,19,22,24H,12H2,1-2H3/t13-,17+,19+/m0/s1
InChIKeyCXFRWHUTOSFHEL-BOFPYLFWSA-N
MW358.39 g/mol
LogP2.60
Rot. Bonds7

About (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide

(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide (PubChem CID 11199140) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide
PubChem CID11199140
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide
SMILESC[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C[C@@H](O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O5/c1-13(19(24)14-8-4-3-5-9-14)20(2)18(23)12-17(22)15-10-6-7-11-16(15)21(25)26/h3-11,13,17,19,22,24H,12H2,1-2H3/t13-,17+,19+/m0/s1
InChIKeyCXFRWHUTOSFHEL-BOFPYLFWSA-N
XLogP2.60
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(3R)-3-(4-fluorophenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11370953
N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11138684
(3R)-3-(3,5-dimethoxyphenyl)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methylpropanamide
CID 11349310
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-nitrophenoxy)acetamide
CID 54856792
(3S)-3-(dibenzylamino)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-phenylpropanamide
CID 11179393
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
1-(2-nitrophenyl)-2-(propan-2-ylamino)ethanol
CID 54182099
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyloctanamide
CID 54856883
N-(1-hydroxy-1-phenylpropan-2-yl)-N-methyl-2-(4-phenylphenoxy)acetamide
CID 54856794
3-hydroxy-1-(4-methoxyphenyl)-3-(2-nitrophenyl)propan-1-one
CID 71414206
(1R)-1-(2-nitrophenyl)pentan-1-ol
CID 129395875
2-(dimethylamino)-2-(2-nitrophenyl)acetic acid
CID 84749158

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide?
The IUPAC name of (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide (CID 11199140) is (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide.
What is the SMILES notation for (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide?
The canonical SMILES for (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide is C[C@@H]([C@@H](O)c1ccccc1)N(C)C(=O)C[C@@H](O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide?
The InChIKey is CXFRWHUTOSFHEL-BOFPYLFWSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-13(19(24)14-8-4-3-5-9-14)20(2)18(23)12-17(22)15-10-6-7-11-16(15)21(25)26/h3-11,13,17,19,22,24H,12H2,1-2H3/t13-,17+,19+/m0/s1.
What are the key properties of (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide?
(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide has a molecular weight of 358.39 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(2-nitrophenyl)propanamide is sourced from PubChem (CID 11199140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).