2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid

C25H40N2O6 — CID 166100449

IUPAC2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid
SMILESCCCC(NC(=O)OC(C)(C)C)C(N)COC1CCC(c2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C25H40N2O6/c1-5-8-21(27-24(30)33-25(2,3)4)20(26)15-31-18-13-11-17(12-14-18)19-9-6-7-10-22(19)32-16-23(28)29/h6-7,9-10,17-18,20-21H,5,8,11-16,26H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyQWPBCCQOBUXRHW-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.21
Rot. Bonds11

About 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid

2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid (PubChem CID 166100449) has the molecular formula C25H40N2O6 and a molecular weight of 464.60 g/mol. Its IUPAC name is 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid
PubChem CID166100449
Molecular FormulaC25H40N2O6
Molecular Weight464.60 g/mol
Exact Mass464.29
IUPAC Name2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid
SMILESCCCC(NC(=O)OC(C)(C)C)C(N)COC1CCC(c2ccccc2OCC(=O)O)CC1
InChIInChI=1S/C25H40N2O6/c1-5-8-21(27-24(30)33-25(2,3)4)20(26)15-31-18-13-11-17(12-14-18)19-9-6-7-10-22(19)32-16-23(28)29/h6-7,9-10,17-18,20-21H,5,8,11-16,26H2,1-4H3,(H,27,30)(H,28,29)
InChIKeyQWPBCCQOBUXRHW-UHFFFAOYSA-N
XLogP4.21
TPSA120.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-[4-[[(2R,3S)-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]pyrrolidin-2-yl]methoxy]cyclohexyl]phenoxy]acetic acid
CID 164579972
methyl (2S)-2-amino-3-[4-(2-phenylmethoxyphenyl)cyclohexyl]oxypropanoate;sulfane;hydrochloride
CID 165109762
3-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103740515
ethyl (2R)-2-[2-[4-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoate
CID 175829005
benzyl 2-[[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]acetate
CID 142090692
(2R)-2-[2-[4-[[(2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-2-yl]methoxy]cyclohexyl]phenoxy]propanoic acid
CID 156687869
2-(2-cyclopropylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 79973080
2-[2-(oxan-4-yl)phenoxy]acetic acid
CID 22246374
ethyl 2-anilino-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoate
CID 138963679
tert-butyl N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]carbamate
CID 58712711
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)acetate
CID 139725441
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]oxypropanoate
CID 138478651

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid (CID 166100449) is 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid is CCCC(NC(=O)OC(C)(C)C)C(N)COC1CCC(c2ccccc2OCC(=O)O)CC1.
What is the InChIKey of 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid?
The InChIKey is QWPBCCQOBUXRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O6/c1-5-8-21(27-24(30)33-25(2,3)4)20(26)15-31-18-13-11-17(12-14-18)19-9-6-7-10-22(19)32-16-23(28)29/h6-7,9-10,17-18,20-21H,5,8,11-16,26H2,1-4H3,(H,27,30)(H,28,29).
What are the key properties of 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid?
2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid has a molecular weight of 464.60 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]cyclohexyl]phenoxy]acetic acid is sourced from PubChem (CID 166100449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).