3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid

C13H16N2O6 — CID 82320602

IUPAC3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid
SMILESCCC(=O)N(CCC(=O)O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-3-12(16)14(7-6-13(17)18)9-4-5-11(21-2)10(8-9)15(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyZTAGBYIAQFDQGP-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.82
Rot. Bonds7

About 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid

3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid (PubChem CID 82320602) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid.

Molecular Properties

Compound Name3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid
PubChem CID82320602
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid
SMILESCCC(=O)N(CCC(=O)O)c1ccc(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6/c1-3-12(16)14(7-6-13(17)18)9-4-5-11(21-2)10(8-9)15(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18)
InChIKeyZTAGBYIAQFDQGP-UHFFFAOYSA-N
XLogP1.82
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.82
H-Bond Donors ≤ 51
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-[(3-methoxy-4-nitrobenzoyl)-methylamino]propanoic acid
CID 83767980
5-(4-methoxy-3-nitroanilino)pentanoic acid
CID 113385266
3-[(4-ethoxy-3-nitrobenzoyl)-ethylamino]propanoic acid
CID 119191364
N-(4-methoxy-3-nitrophenyl)propanamide
CID 2995377
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
CID 119172636
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-[4-(diethylamino)-4-oxobutyl]-4-methoxy-3-nitrobenzamide
CID 60513270
1,1,1-trifluoro-N-(4-methoxy-3-nitrophenyl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 154774344
3-(N-ethyl-4-methyl-2-nitroanilino)propanoic acid
CID 61011033
4-methoxy-N-methyl-3-nitroaniline
CID 4183507

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid?
The IUPAC name of 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid (CID 82320602) is 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid.
What is the SMILES notation for 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid?
The canonical SMILES for 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid is CCC(=O)N(CCC(=O)O)c1ccc(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid?
The InChIKey is ZTAGBYIAQFDQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-3-12(16)14(7-6-13(17)18)9-4-5-11(21-2)10(8-9)15(19)20/h4-5,8H,3,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid?
3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid has a molecular weight of 296.28 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitro-N-propanoylanilino)propanoic acid is sourced from PubChem (CID 82320602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).