3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid

C17H24N2O6 — CID 126494649

IUPAC3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O6/c1-16(2,3)25-15(22)18-10-17(4,5)13(14(20)21)11-6-8-12(9-7-11)19(23)24/h6-9,13H,10H2,1-5H3,(H,18,22)(H,20,21)
InChIKeyKYPAHUHZLSVJEH-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.31
Rot. Bonds6

About 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid

3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid (PubChem CID 126494649) has the molecular formula C17H24N2O6 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
PubChem CID126494649
Molecular FormulaC17H24N2O6
Molecular Weight352.39 g/mol
Exact Mass352.16
IUPAC Name3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NCC(C)(C)C(C(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H24N2O6/c1-16(2,3)25-15(22)18-10-17(4,5)13(14(20)21)11-6-8-12(9-7-11)19(23)24/h6-9,13H,10H2,1-5H3,(H,18,22)(H,20,21)
InChIKeyKYPAHUHZLSVJEH-UHFFFAOYSA-N
XLogP3.31
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.31
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-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
tert-butyl N-[[4-[2-(4-nitrophenyl)ethyl]phenyl]methyl]carbamate
CID 174249930
(3S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)butanoic acid
CID 158338222
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;4-nitrophenol
CID 70405485
ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoate
CID 118347926
tert-butyl N-[2-(4-nitrophenyl)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]carbamate
CID 66695063
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 170563889
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462
(E,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-nitrophenyl)pent-4-enoic acid
CID 71501169
2-[amino-(4-nitrophenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 53445049

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid (CID 126494649) is 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid is CC(C)(C)OC(=O)NCC(C)(C)C(C(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid?
The InChIKey is KYPAHUHZLSVJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6/c1-16(2,3)25-15(22)18-10-17(4,5)13(14(20)21)11-6-8-12(9-7-11)19(23)24/h6-9,13H,10H2,1-5H3,(H,18,22)(H,20,21).
What are the key properties of 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid?
3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid has a molecular weight of 352.39 g/mol, XLogP of 3.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 126494649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).