2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid

C13H16N2O5 — CID 119346072

IUPAC2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-13(2,12(18)14(3)8-11(16)17)9-4-6-10(7-5-9)15(19)20/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyDPBWPENULHQGLO-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.42
Rot. Bonds5

About 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid

2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid (PubChem CID 119346072) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid
PubChem CID119346072
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid
SMILESCN(CC(=O)O)C(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N2O5/c1-13(2,12(18)14(3)8-11(16)17)9-4-6-10(7-5-9)15(19)20/h4-7H,8H2,1-3H3,(H,16,17)
InChIKeyDPBWPENULHQGLO-UHFFFAOYSA-N
XLogP1.42
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
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

2-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]acetic acid
CID 110466167
2-methyl-2-[4-(4-nitrophenyl)phenyl]propanoic acid
CID 82039226
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
CID 21205647
methyl-[2-(4-nitrophenyl)prop-2-enyl]carbamic acid
CID 118140910
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
4-bromo-4-(4-nitrophenyl)pentan-2-one
CID 11000620
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
3-[[2-(4-chlorophenyl)-2-methylpropanoyl]-methylamino]propanoic acid
CID 119233245
2-[ethyl-[3-[2-(4-nitrophenyl)propan-2-ylcarbamoylamino]cyclobutyl]amino]acetic acid
CID 122026291
3-[methyl-[2-(4-nitrophenyl)-2-oxoethyl]amino]propanoic acid
CID 82136255

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid?
The IUPAC name of 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid (CID 119346072) is 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid is CN(CC(=O)O)C(=O)C(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid?
The InChIKey is DPBWPENULHQGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,12(18)14(3)8-11(16)17)9-4-6-10(7-5-9)15(19)20/h4-7H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid?
2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid has a molecular weight of 280.28 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-methyl-2-(4-nitrophenyl)propanoyl]amino]acetic acid is sourced from PubChem (CID 119346072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).