4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid

C14H18N2O5 — CID 82349524

IUPAC4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-8(2)15-11(7-13(17)18)14(19)10-5-4-9(3)12(6-10)16(20)21/h4-6,8,11,15H,7H2,1-3H3,(H,17,18)
InChIKeyNKFDXSCUSYTDJR-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.93
Rot. Bonds7

About 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid

4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid (PubChem CID 82349524) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
PubChem CID82349524
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Name4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
SMILESCc1ccc(C(=O)C(CC(=O)O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O5/c1-8(2)15-11(7-13(17)18)14(19)10-5-4-9(3)12(6-10)16(20)21/h4-6,8,11,15H,7H2,1-3H3,(H,17,18)
InChIKeyNKFDXSCUSYTDJR-UHFFFAOYSA-N
XLogP1.93
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.93
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

N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
N-(1-chloropropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114299444
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
4-methyl-N'-(3-methylbutanoyl)-3-nitrobenzohydrazide
CID 46653048
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-[(1R)-1-(3,4-dimethylphenyl)ethyl]-4-methyl-3-nitrobenzamide
CID 94843364
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
CID 61311443
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-ethyl-4-methyl-3-nitro-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 24529355
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764

Frequently Asked Questions

What is the IUPAC name of 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
The IUPAC name of 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid (CID 82349524) is 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid.
What is the SMILES notation for 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
The canonical SMILES for 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid is Cc1ccc(C(=O)C(CC(=O)O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
The InChIKey is NKFDXSCUSYTDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-8(2)15-11(7-13(17)18)14(19)10-5-4-9(3)12(6-10)16(20)21/h4-6,8,11,15H,7H2,1-3H3,(H,17,18).
What are the key properties of 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid?
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid has a molecular weight of 294.31 g/mol, XLogP of 1.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid is sourced from PubChem (CID 82349524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).