2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid

C16H22N2O6 — CID 3539112

IUPAC2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid
SMILESCCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-3-4-5-6-15(19)17-12(16(20)21)9-11-7-8-14(24-2)13(10-11)18(22)23/h7-8,10,12H,3-6,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDAVXMXLIODKZFR-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.30
Rot. Bonds10

About 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid

2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid (PubChem CID 3539112) has the molecular formula C16H22N2O6 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid
PubChem CID3539112
Molecular FormulaC16H22N2O6
Molecular Weight338.36 g/mol
Exact Mass338.15
IUPAC Name2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid
SMILESCCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O
InChIInChI=1S/C16H22N2O6/c1-3-4-5-6-15(19)17-12(16(20)21)9-11-7-8-14(24-2)13(10-11)18(22)23/h7-8,10,12H,3-6,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyDAVXMXLIODKZFR-UHFFFAOYSA-N
XLogP2.30
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid?
The IUPAC name of 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid (CID 3539112) is 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid?
The canonical SMILES for 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid is CCCCCC(=O)NC(Cc1ccc(OC)c([N+](=O)[O-])c1)C(=O)O.
What is the InChIKey of 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid?
The InChIKey is DAVXMXLIODKZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6/c1-3-4-5-6-15(19)17-12(16(20)21)9-11-7-8-14(24-2)13(10-11)18(22)23/h7-8,10,12H,3-6,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid?
2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid has a molecular weight of 338.36 g/mol, XLogP of 2.30, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexanoylamino)-3-(4-methoxy-3-nitrophenyl)propanoic acid is sourced from PubChem (CID 3539112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).