3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid

C13H17N3O5 — CID 119912234

IUPAC3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-15(9-7-13(18)19)8-6-12(17)14-10-2-4-11(5-3-10)16(20)21/h2-5H,6-9H2,1H3,(H,14,17)(H,18,19)
InChIKeyIUHDLOCKPRLPBG-UHFFFAOYSA-N
MW295.29 g/mol
LogP1.33
Rot. Bonds8

About 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid

3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid (PubChem CID 119912234) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
PubChem CID119912234
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC Name3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid
SMILESCN(CCC(=O)O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H17N3O5/c1-15(9-7-13(18)19)8-6-12(17)14-10-2-4-11(5-3-10)16(20)21/h2-5H,6-9H2,1H3,(H,14,17)(H,18,19)
InChIKeyIUHDLOCKPRLPBG-UHFFFAOYSA-N
XLogP1.33
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.33
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-[(4-nitrophenyl)carbamoyl-propan-2-ylamino]propanoic acid
CID 60829429
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3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255
N-(4-nitrophenyl)hexadecanamide
CID 14087849
4-[[2-(4-nitroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473746
4-chloro-N-(4-nitrophenyl)butanamide
CID 4586248
3-[[2-hydroxy-2-(4-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215952
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
1-(2-chloroethyl)-1-methyl-3-(4-nitrophenyl)urea
CID 106441668
4-[[1-[[1-[[1-[[1-[[1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 91976917
2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9339457
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CID 6020436

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid (CID 119912234) is 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid is CN(CCC(=O)O)CCC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid?
The InChIKey is IUHDLOCKPRLPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15(9-7-13(18)19)8-6-12(17)14-10-2-4-11(5-3-10)16(20)21/h2-5H,6-9H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid?
3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid has a molecular weight of 295.29 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(4-nitroanilino)-3-oxopropyl]amino]propanoic acid is sourced from PubChem (CID 119912234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).