3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid

C13H17N3O5 — CID 122018201

IUPAC3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
SMILESCN(CCc1cccc([N+](=O)[O-])c1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H17N3O5/c1-15(13(19)14-7-5-12(17)18)8-6-10-3-2-4-11(9-10)16(20)21/h2-4,9H,5-8H2,1H3,(H,14,19)(H,17,18)
InChIKeyFJRNVGJXIFMKRW-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.25
Rot. Bonds7

About 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid

3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid (PubChem CID 122018201) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
PubChem CID122018201
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid
SMILESCN(CCc1cccc([N+](=O)[O-])c1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H17N3O5/c1-15(13(19)14-7-5-12(17)18)8-6-10-3-2-4-11(9-10)16(20)21/h2-4,9H,5-8H2,1H3,(H,14,19)(H,17,18)
InChIKeyFJRNVGJXIFMKRW-UHFFFAOYSA-N
XLogP1.25
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.25
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

3-[methyl-[2-(3-nitrophenyl)ethylcarbamoyl]amino]propanoic acid
CID 122008086
4-[methyl-[(3-nitrophenyl)methylcarbamoyl]amino]butanoic acid
CID 62503684
1-methyl-3-[2-(3-nitrophenyl)ethyl]-1-prop-2-enylurea
CID 91649765
3-[methyl-[2-(3-nitrophenyl)acetyl]amino]propanoic acid
CID 112700770
3-[[cyclopropyl-[(3-nitrophenyl)methyl]carbamoyl]amino]propanoic acid
CID 122018507
8-(3-nitrophenyl)octanoic acid
CID 57120738
3-[2-(3-ethoxyphenyl)ethylcarbamoyl-methylamino]propanoic acid
CID 122007192
3-ethyl-1-methyl-1-[2-(4-nitrophenyl)ethyl]urea
CID 3802097
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
3-(3-nitroanilino)propanoic acid
CID 3428930

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid (CID 122018201) is 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid is CN(CCc1cccc([N+](=O)[O-])c1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid?
The InChIKey is FJRNVGJXIFMKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15(13(19)14-7-5-12(17)18)8-6-10-3-2-4-11(9-10)16(20)21/h2-4,9H,5-8H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid?
3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[2-(3-nitrophenyl)ethyl]carbamoyl]amino]propanoic acid is sourced from PubChem (CID 122018201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).