3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid

C12H15N3O5 — CID 60986908

IUPAC3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-14(5-4-11(16)17)7-9-3-2-8(12(13)18)6-10(9)15(19)20/h2-3,6H,4-5,7H2,1H3,(H2,13,18)(H,16,17)
InChIKeyBROOFJXPYXZIMW-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.60
Rot. Bonds7

About 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid

3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid (PubChem CID 60986908) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
PubChem CID60986908
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15N3O5/c1-14(5-4-11(16)17)7-9-3-2-8(12(13)18)6-10(9)15(19)20/h2-3,6H,4-5,7H2,1H3,(H2,13,18)(H,16,17)
InChIKeyBROOFJXPYXZIMW-UHFFFAOYSA-N
XLogP0.60
TPSA126.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.60
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

2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
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CID 122157909
4-ethyl-3-nitrobenzamide
CID 57169483
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
4-[[(2-amino-1-cyclopropylethyl)-methylamino]methyl]-3-nitrobenzamide
CID 116653007
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581
4-[[methyl-[(1R,2R)-2-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 98775401
4-[[methyl-[(1R,3S)-3-methylsulfanylcyclopentyl]amino]methyl]-3-nitrobenzamide
CID 95903151
3-[(2-bromo-4-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986663
4-[[1-(2-methoxyphenyl)ethyl-methylamino]methyl]-3-nitrobenzamide
CID 42957847
4-[benzyl(methyl)amino]-3-nitrobenzamide
CID 4883612
2-(4-carbamoyl-2-nitroanilino)acetic acid
CID 43386338

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid?
The IUPAC name of 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid (CID 60986908) is 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid is CN(CCC(=O)O)Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid?
The InChIKey is BROOFJXPYXZIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-14(5-4-11(16)17)7-9-3-2-8(12(13)18)6-10(9)15(19)20/h2-3,6H,4-5,7H2,1H3,(H2,13,18)(H,16,17).
What are the key properties of 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid?
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid has a molecular weight of 281.27 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid is sourced from PubChem (CID 60986908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).