4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid

C22H25NO6 — CID 110147492

IUPAC4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1CCCC(Oc2ccccc2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H25NO6/c24-20(13-14-21(25)26)23-16-9-6-12-19(22(16)27)29-18-11-5-4-10-17(18)28-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19,22,27H,6,9,12-14H2,(H,23,24)(H,25,26)/t16-,19?,22-/m1/s1
InChIKeyMNTFTGUOMZYOCB-ZDUIXAHXSA-N
MW399.44 g/mol
LogP3.12
Rot. Bonds8

About 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid

4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid (PubChem CID 110147492) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
PubChem CID110147492
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N[C@@H]1CCCC(Oc2ccccc2Oc2ccccc2)[C@@H]1O
InChIInChI=1S/C22H25NO6/c24-20(13-14-21(25)26)23-16-9-6-12-19(22(16)27)29-18-11-5-4-10-17(18)28-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19,22,27H,6,9,12-14H2,(H,23,24)(H,25,26)/t16-,19?,22-/m1/s1
InChIKeyMNTFTGUOMZYOCB-ZDUIXAHXSA-N
XLogP3.12
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R,2R,3R)-3-(3-fluoro-2-phenoxyphenoxy)-2-hydroxycyclohexyl]amino]-4-oxobutanoic acid
CID 110147493
5-[[(1R,2S,3R)-2-hydroxy-3-(2-phenoxyanilino)cyclohexyl]amino]-5-oxopentanoic acid
CID 110157077
2-[2-[[(1R,2R,3R)-3-[4-fluoro-2-(4-methylphenoxy)phenoxy]-2-hydroxycyclohexyl]amino]-2-oxoethoxy]acetic acid
CID 110147497
N-[(1R,2R,3R)-2,3-dihydroxycyclohexyl]-2-phenoxyacetamide
CID 110164138
4-[[2-(3-carboxypropanoylamino)cyclohexyl]amino]-4-oxobutanoic acid
CID 2913415
N-[4-oxo-4-[[(1S,2R)-2-phenoxycyclopentyl]amino]butyl]cyclopropanecarboxamide
CID 97082762
N-[4-oxo-4-[(2-phenoxycyclopentyl)amino]butyl]cyclopropanecarboxamide
CID 71931515
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896713
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-N'-(4-phenoxyphenyl)butanediamide
CID 11896715
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R,2R,3R)-2-hydroxy-3-phenoxycycloheptyl]acetamide
CID 110126070
2-(2-chlorophenoxy)-N-[(1R,2R,3R)-2-hydroxy-3-methoxycyclohexyl]acetamide
CID 110125549
(1R,2R,6R)-2-amino-6-[2-(4-chlorophenoxy)phenoxy]cyclohexan-1-ol
CID 166011973

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid (CID 110147492) is 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)N[C@@H]1CCCC(Oc2ccccc2Oc2ccccc2)[C@@H]1O.
What is the InChIKey of 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid?
The InChIKey is MNTFTGUOMZYOCB-ZDUIXAHXSA-N. The full InChI is InChI=1S/C22H25NO6/c24-20(13-14-21(25)26)23-16-9-6-12-19(22(16)27)29-18-11-5-4-10-17(18)28-15-7-2-1-3-8-15/h1-5,7-8,10-11,16,19,22,27H,6,9,12-14H2,(H,23,24)(H,25,26)/t16-,19?,22-/m1/s1.
What are the key properties of 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid?
4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid has a molecular weight of 399.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R,3R)-2-hydroxy-3-(2-phenoxyphenoxy)cyclohexyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 110147492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).