3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C23H28N2O7 — CID 10321231

IUPAC3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H28N2O7/c1-14-10-18(31-13-16-6-8-17(9-7-16)25(29)30)11-15(2)19(14)12-20(21(26)27)24-22(28)32-23(3,4)5/h6-11,20H,12-13H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyJOTLEJDSRSGPDF-UHFFFAOYSA-N
MW444.48 g/mol
LogP4.31
Rot. Bonds8

About 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 10321231) has the molecular formula C23H28N2O7 and a molecular weight of 444.48 g/mol. Its IUPAC name is 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID10321231
Molecular FormulaC23H28N2O7
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C23H28N2O7/c1-14-10-18(31-13-16-6-8-17(9-7-16)25(29)30)11-15(2)19(14)12-20(21(26)27)24-22(28)32-23(3,4)5/h6-11,20H,12-13H2,1-5H3,(H,24,28)(H,26,27)
InChIKeyJOTLEJDSRSGPDF-UHFFFAOYSA-N
XLogP4.31
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoic acid
CID 15159712
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(3-phenylmethoxyphenyl)phenyl]propanoic acid
CID 154815446
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(5-nitro-2-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 167996371
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
(2R)-3-(4-amino-3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170973552
(2S)-3-[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 118293648
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]acetic acid
CID 45034966
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-nitrophenyl)butanoic acid
CID 14769462

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 10321231) is 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is Cc1cc(OCc2ccc([N+](=O)[O-])cc2)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is JOTLEJDSRSGPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O7/c1-14-10-18(31-13-16-6-8-17(9-7-16)25(29)30)11-15(2)19(14)12-20(21(26)27)24-22(28)32-23(3,4)5/h6-11,20H,12-13H2,1-5H3,(H,24,28)(H,26,27).
What are the key properties of 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 444.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,6-dimethyl-4-[(4-nitrophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 10321231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).