N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide

C13H18N2O4 — CID 79247463

IUPACN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
SMILESCC(C)[C@@H](CO)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(2)12(8-16)14-13(17)7-10-3-5-11(6-4-10)15(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,17)/t12-/m1/s1
InChIKeyLWTLUFAZEKCTJQ-GFCCVEGCSA-N
MW266.30 g/mol
LogP1.27
Rot. Bonds6

About N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide (PubChem CID 79247463) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
PubChem CID79247463
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC NameN-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide
SMILESCC(C)[C@@H](CO)NC(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18N2O4/c1-9(2)12(8-16)14-13(17)7-10-3-5-11(6-4-10)15(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,17)/t12-/m1/s1
InChIKeyLWTLUFAZEKCTJQ-GFCCVEGCSA-N
XLogP1.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.27
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-(4-aminophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79248650
N-(4-methylpent-1-yn-3-yl)-2-(4-nitrophenyl)acetamide
CID 114202473
N-(3-hydroxy-2-methylpropyl)-2-(4-nitrophenyl)acetamide
CID 65032219
2-(4-nitrophenyl)-N-(1-phenylethyl)acetamide
CID 2726136
N-ethyl-2-[[2-(4-nitrophenyl)acetyl]amino]propanamide
CID 47112942
N-methyl-2-(4-nitrophenyl)acetamide
CID 3389164
N-[(2R)-2-hydroxypropyl]-2-(4-nitrophenyl)acetamide
CID 83058575
3-hydroxy-1-(4-nitrophenyl)butan-2-one
CID 90923881
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]butanedioic acid
CID 71404929
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
(4-nitrophenyl)methyl 3-methyl-2-[(2-phenylacetyl)amino]butanoate
CID 78765354
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide?
The IUPAC name of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide (CID 79247463) is N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide.
What is the SMILES notation for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide?
The canonical SMILES for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide is CC(C)[C@@H](CO)NC(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide?
The InChIKey is LWTLUFAZEKCTJQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-9(2)12(8-16)14-13(17)7-10-3-5-11(6-4-10)15(18)19/h3-6,9,12,16H,7-8H2,1-2H3,(H,14,17)/t12-/m1/s1.
What are the key properties of N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide?
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide has a molecular weight of 266.30 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 79247463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).