(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide

C12H16N2O4 — CID 164680327

IUPAC(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide
SMILESC[C@](O)(C[N+](=O)[O-])C(=O)NCCc1ccccc1
InChIInChI=1S/C12H16N2O4/c1-12(16,9-14(17)18)11(15)13-8-7-10-5-3-2-4-6-10/h2-6,16H,7-9H2,1H3,(H,13,15)/t12-/m0/s1
InChIKeyYXOHZPDMVWCGQW-LBPRGKRZSA-N
MW252.27 g/mol
LogP0.37
Rot. Bonds6

About (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide

(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide (PubChem CID 164680327) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide
PubChem CID164680327
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide
SMILESC[C@](O)(C[N+](=O)[O-])C(=O)NCCc1ccccc1
InChIInChI=1S/C12H16N2O4/c1-12(16,9-14(17)18)11(15)13-8-7-10-5-3-2-4-6-10/h2-6,16H,7-9H2,1H3,(H,13,15)/t12-/m0/s1
InChIKeyYXOHZPDMVWCGQW-LBPRGKRZSA-N
XLogP0.37
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.37
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

2-hydroxy-2-methyl-N-(2-phenylethyl)propanamide
CID 71525164
2-amino-2-methyl-N-(2-phenylethyl)butanamide
CID 73062281
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963810
2,2-dimethyl-N-(3-methylbutyl)-N'-(2-phenylethyl)propanediamide
CID 108963827
2-(4-fluorophenyl)-2-methyl-N-(2-phenylethyl)propanamide
CID 113197365
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2,2-diethyl-N'-(2-phenylethyl)propanediamide
CID 70140992
2-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-2-methylpentanamide
CID 67514620
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
2,2,2-tris(4-methoxyphenyl)-N-(2-phenylethyl)acetamide
CID 44563474
2-[(2-methylpropan-2-yl)oxy]-N-(2-phenylethyl)acetamide
CID 112604896
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(3-phenylpropyl)propanediamide
CID 108965035

Frequently Asked Questions

What is the IUPAC name of (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide?
The IUPAC name of (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide (CID 164680327) is (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide.
What is the SMILES notation for (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide?
The canonical SMILES for (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide is C[C@](O)(C[N+](=O)[O-])C(=O)NCCc1ccccc1.
What is the InChIKey of (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide?
The InChIKey is YXOHZPDMVWCGQW-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-12(16,9-14(17)18)11(15)13-8-7-10-5-3-2-4-6-10/h2-6,16H,7-9H2,1H3,(H,13,15)/t12-/m0/s1.
What are the key properties of (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide?
(2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide has a molecular weight of 252.27 g/mol, XLogP of 0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-hydroxy-2-methyl-3-nitro-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 164680327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).