2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid

C13H16N2O6 — CID 84557633

IUPAC2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-14(9-13(17)18)12(16)7-4-8-21-11-6-3-2-5-10(11)15(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyKEUMIFAHHVMZHN-UHFFFAOYSA-N
MW296.28 g/mol
LogP1.30
Rot. Bonds8

About 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid

2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid (PubChem CID 84557633) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid
PubChem CID84557633
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC Name2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)CCCOc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O6/c1-14(9-13(17)18)12(16)7-4-8-21-11-6-3-2-5-10(11)15(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,17,18)
InChIKeyKEUMIFAHHVMZHN-UHFFFAOYSA-N
XLogP1.30
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 51.30
H-Bond Donors ≤ 51
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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Related Compounds

N,N-diethyl-4-(2-nitrophenoxy)butanamide
CID 84556302
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
methyl 4-(2-nitrophenoxy)butanoate
CID 43378076
N-[2-(dimethylamino)ethyl]-4-(2-nitrophenoxy)butanamide
CID 84553929
2-[4-(2,4-difluorophenoxy)butanoyl-methylamino]acetic acid
CID 119172006
4-(2-nitrophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 84556137
3-(2-nitrophenoxy)propan-1-ol
CID 18791292
N-(2-acetamidoethyl)-4-(2-nitrophenoxy)butanamide
CID 84553535
N-(2-methylpropyl)-4-(2-nitrophenoxy)butanamide
CID 84552740
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
N-(2-methylphenyl)-4-(2-nitrophenoxy)butanamide
CID 84549591

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid (CID 84557633) is 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)CCCOc1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid?
The InChIKey is KEUMIFAHHVMZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6/c1-14(9-13(17)18)12(16)7-4-8-21-11-6-3-2-5-10(11)15(19)20/h2-3,5-6H,4,7-9H2,1H3,(H,17,18).
What are the key properties of 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid?
2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid has a molecular weight of 296.28 g/mol, XLogP of 1.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[4-(2-nitrophenoxy)butanoyl]amino]acetic acid is sourced from PubChem (CID 84557633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).