2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid

C22H33NO8 — CID 68619436

IUPAC2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(OCCOCCO[C@@H]2CCCCO2)cc1
InChIInChI=1S/C22H33NO8/c1-22(2,3)31-21(26)23-19(20(24)25)16-7-9-17(10-8-16)28-14-12-27-13-15-30-18-6-4-5-11-29-18/h7-10,18-19H,4-6,11-15H2,1-3H3,(H,23,26)(H,24,25)/t18-,19?/m1/s1
InChIKeyPMDLEOWOFJHPJH-MRTLOADZSA-N
MW439.51 g/mol
LogP3.28
Rot. Bonds11

About 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid

2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid (PubChem CID 68619436) has the molecular formula C22H33NO8 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
PubChem CID68619436
Molecular FormulaC22H33NO8
Molecular Weight439.51 g/mol
Exact Mass439.22
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)c1ccc(OCCOCCO[C@@H]2CCCCO2)cc1
InChIInChI=1S/C22H33NO8/c1-22(2,3)31-21(26)23-19(20(24)25)16-7-9-17(10-8-16)28-14-12-27-13-15-30-18-6-4-5-11-29-18/h7-10,18-19H,4-6,11-15H2,1-3H3,(H,23,26)(H,24,25)/t18-,19?/m1/s1
InChIKeyPMDLEOWOFJHPJH-MRTLOADZSA-N
XLogP3.28
TPSA112.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68781703
[4-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]-phenylmethanone
CID 165391674
2-(methylamino)-1-[(3R)-3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]pyrrolidin-1-yl]-2-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 144767940
methyl 4-[2-[2-(oxolan-2-yloxy)ethoxy]ethoxy]benzoate
CID 102002140
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[2-(oxan-2-yloxy)ethoxy]phenyl]propanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 70821832
(2R)-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001504
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-propan-2-yloxyphenyl)acetic acid
CID 69144874
(2R)-2-[4-[2-(azetidin-1-yl)-2-oxoethoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 68620602
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
2-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethoxy]oxane
CID 168915283
2-(2-phenoxyethoxy)oxane
CID 11736193

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid (CID 68619436) is 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid is CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(OCCOCCO[C@@H]2CCCCO2)cc1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid?
The InChIKey is PMDLEOWOFJHPJH-MRTLOADZSA-N. The full InChI is InChI=1S/C22H33NO8/c1-22(2,3)31-21(26)23-19(20(24)25)16-7-9-17(10-8-16)28-14-12-27-13-15-30-18-6-4-5-11-29-18/h7-10,18-19H,4-6,11-15H2,1-3H3,(H,23,26)(H,24,25)/t18-,19?/m1/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid?
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid has a molecular weight of 439.51 g/mol, XLogP of 3.28, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[4-[2-[2-[(2R)-oxan-2-yl]oxyethoxy]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 68619436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).