2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid

C15H19NO7 — CID 122438342

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
SMILESCC(C)(C)OC(=O)NCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C15H19NO7/c1-15(2,3)23-14(21)16-6-7-22-11-8-9(12(17)18)4-5-10(11)13(19)20/h4-5,8H,6-7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyNOSXBFCXLKJUJL-UHFFFAOYSA-N
MW325.32 g/mol
LogP1.99
Rot. Bonds6

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid (PubChem CID 122438342) has the molecular formula C15H19NO7 and a molecular weight of 325.32 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
PubChem CID122438342
Molecular FormulaC15H19NO7
Molecular Weight325.32 g/mol
Exact Mass325.12
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid
SMILESCC(C)(C)OC(=O)NCCOc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C15H19NO7/c1-15(2,3)23-14(21)16-6-7-22-11-8-9(12(17)18)4-5-10(11)13(19)20/h4-5,8H,6-7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20)
InChIKeyNOSXBFCXLKJUJL-UHFFFAOYSA-N
XLogP1.99
TPSA122.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethoxy)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 68831637
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]-4-octoxybenzoic acid
CID 121440206
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
5-[2-(methylamino)ethylcarbamoyl]-2,4-bis[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]benzoic acid
CID 131994884
3-(3,4-difluorophenyl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
CID 122623429
2-methyl-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]benzoic acid
CID 70846052
5-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-4-nitrobenzoic acid
CID 167506055
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-4-(prop-2-enoylamino)benzoic acid
CID 67054465
2-pentoxyterephthalic acid
CID 86182031
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
5-fluoro-2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]benzoic acid
CID 166174887
2-octadecoxyterephthalic acid
CID 142668937

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid (CID 122438342) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid is CC(C)(C)OC(=O)NCCOc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid?
The InChIKey is NOSXBFCXLKJUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO7/c1-15(2,3)23-14(21)16-6-7-22-11-8-9(12(17)18)4-5-10(11)13(19)20/h4-5,8H,6-7H2,1-3H3,(H,16,21)(H,17,18)(H,19,20).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid has a molecular weight of 325.32 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]terephthalic acid is sourced from PubChem (CID 122438342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).