2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid

C18H18N2O5 — CID 19757064

IUPAC2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
SMILESCCC(NCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H18N2O5/c1-2-15(18(22)23)19-11-14-10-13(8-9-16(14)20(24)25)17(21)12-6-4-3-5-7-12/h3-10,15,19H,2,11H2,1H3,(H,22,23)
InChIKeyIMTJMUNHHKWGIA-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.78
Rot. Bonds8

About 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid

2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid (PubChem CID 19757064) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
PubChem CID19757064
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid
SMILESCCC(NCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C18H18N2O5/c1-2-15(18(22)23)19-11-14-10-13(8-9-16(14)20(24)25)17(21)12-6-4-3-5-7-12/h3-10,15,19H,2,11H2,1H3,(H,22,23)
InChIKeyIMTJMUNHHKWGIA-UHFFFAOYSA-N
XLogP2.78
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.78
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

(3-amino-4-nitrophenyl)-phenylmethanone
CID 4017647
(3-ethyl-4-nitrophenyl)-naphthalen-2-ylmethanone
CID 67094575
tert-butyl 2-[(2-nitrophenyl)methylamino]butanoate
CID 142068924
(3-bromo-4-nitrophenyl)-phenylmethanone;pentan-3-one
CID 158533600
[3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]-4-nitrophenyl]-phenylmethanone
CID 68614275
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
2-[(2,4-dinitrophenyl)methylamino]pentanoic acid
CID 66220925
4-benzoyl-1-nitro-2-(sulfinoamino)benzene
CID 57005348
[4-(2-methylsulfanylethylsulfanyl)-3-nitrophenyl]-phenylmethanone
CID 3572621
(2S)-2-[(2-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 104934781
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid (CID 19757064) is 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid is CCC(NCc1cc(C(=O)c2ccccc2)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid?
The InChIKey is IMTJMUNHHKWGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-2-15(18(22)23)19-11-14-10-13(8-9-16(14)20(24)25)17(21)12-6-4-3-5-7-12/h3-10,15,19H,2,11H2,1H3,(H,22,23).
What are the key properties of 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid?
2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid has a molecular weight of 342.35 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzoyl-2-nitrophenyl)methylamino]butanoic acid is sourced from PubChem (CID 19757064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).