(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid

C18H18N2O5 — CID 68845942

IUPAC(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid
SMILESCC[C@@](Cc1ccc([N+](=O)[O-])cc1)(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H18N2O5/c1-2-18(17(22)23,19-16(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(24)25/h3-11H,2,12H2,1H3,(H,19,21)(H,22,23)/t18-/m0/s1
InChIKeyUKMCWAFACZUUMD-SFHVURJKSA-N
MW342.35 g/mol
LogP2.80
Rot. Bonds7

About (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid

(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid (PubChem CID 68845942) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid
PubChem CID68845942
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid
SMILESCC[C@@](Cc1ccc([N+](=O)[O-])cc1)(NC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C18H18N2O5/c1-2-18(17(22)23,19-16(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(24)25/h3-11H,2,12H2,1H3,(H,19,21)(H,22,23)/t18-/m0/s1
InChIKeyUKMCWAFACZUUMD-SFHVURJKSA-N
XLogP2.80
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.80
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

N-(2-methyl-1-phenylpropan-2-yl)-4-nitrobenzamide
CID 84568314
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
4-nitro-N-[2-phenyl-1,1-bis[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 87152451
N-[dideuterio-(4-nitrophenyl)methoxy]benzamide
CID 10061879
N-[ethoxy-(4-nitrophenyl)methyl]benzamide
CID 102584694
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
CID 150810967
N-(4-chloro-2-methyl-3-oxobutan-2-yl)-4-nitrobenzamide
CID 11822191
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
N-[2-(4-nitrophenyl)-2-oxoethyl]benzamide
CID 12584423
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
CID 85367009
2-ethyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 79806134

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid?
The IUPAC name of (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid (CID 68845942) is (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid.
What is the SMILES notation for (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid?
The canonical SMILES for (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid is CC[C@@](Cc1ccc([N+](=O)[O-])cc1)(NC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid?
The InChIKey is UKMCWAFACZUUMD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-18(17(22)23,19-16(21)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)20(24)25/h3-11H,2,12H2,1H3,(H,19,21)(H,22,23)/t18-/m0/s1.
What are the key properties of (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid?
(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid is sourced from PubChem (CID 68845942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).