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

C15H20N2O6 — CID 14769462

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHTDDLFNQWIQXQX-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.51
Rot. Bonds6

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

3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid (PubChem CID 14769462) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
PubChem CID14769462
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
SMILESCC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKeyHTDDLFNQWIQXQX-UHFFFAOYSA-N
XLogP2.51
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.51
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

1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propyl]cyclopropane-1-carboxylic acid
CID 121317806
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoic acid
CID 3786935
(3S)-4-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009880
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoic acid
CID 67536316
tert-butyl N-[(2S)-4-bromo-1-(4-nitrophenyl)-3-sulfanylidenebutan-2-yl]carbamate
CID 118357131
tert-butyl N-[(1S)-2-(4-nitrophenyl)-1-[(2R)-oxiran-2-yl]ethyl]carbamate
CID 71463935

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid (CID 14769462) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid is CC(C)(C)OC(=O)NC(CC(=O)O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid?
The InChIKey is HTDDLFNQWIQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid has a molecular weight of 324.33 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid is sourced from PubChem (CID 14769462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).