3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid

C22H33NO4 — CID 164537979

IUPAC3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCCc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H33NO4/c1-15(2)19-9-7-16(3)14-22(19,27)21(26)23-12-11-18-6-4-5-17(13-18)8-10-20(24)25/h4-6,13,15-16,19,27H,7-12,14H2,1-3H3,(H,23,26)(H,24,25)/t16-,19+,22+/m1/s1
InChIKeyCIDSFSJOALARNQ-WVBUVRCRSA-N
MW375.51 g/mol
LogP3.19
Rot. Bonds8

About 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid

3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid (PubChem CID 164537979) has the molecular formula C22H33NO4 and a molecular weight of 375.51 g/mol. Its IUPAC name is 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
PubChem CID164537979
Molecular FormulaC22H33NO4
Molecular Weight375.51 g/mol
Exact Mass375.24
IUPAC Name3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCCc1cccc(CCC(=O)O)c1
InChIInChI=1S/C22H33NO4/c1-15(2)19-9-7-16(3)14-22(19,27)21(26)23-12-11-18-6-4-5-17(13-18)8-10-20(24)25/h4-6,13,15-16,19,27H,7-12,14H2,1-3H3,(H,23,26)(H,24,25)/t16-,19+,22+/m1/s1
InChIKeyCIDSFSJOALARNQ-WVBUVRCRSA-N
XLogP3.19
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid
CID 174225856
1-hydroxy-5-methyl-N-[2-(4-methylphenyl)ethyl]-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491819
(1R)-1-hydroxy-5-methyl-2-propan-2-yl-N-(2-pyridin-4-ylethyl)cyclohexane-1-carboxamide
CID 175491805
(1S,2S,5R)-1-hydroxy-N-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164537988
1-hydroxy-N-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491842
methyl (2R)-3-hydroxy-2-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]propanoate
CID 172775892
(1S,2S,5R)-N-[2-[2-(2-aminoethoxy)phenyl]ethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 164538102
N-ethyl-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 163406245
N-[2-(2,3-difluorophenyl)-2-oxoethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432806
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 171432804
1-hydroxy-5-methyl-2-propan-2-yl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclohexane-1-carboxamide
CID 175745100
(1R)-N-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 175491892

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid (CID 164537979) is 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid is CC(C)[C@@H]1CC[C@@H](C)C[C@@]1(O)C(=O)NCCc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
The InChIKey is CIDSFSJOALARNQ-WVBUVRCRSA-N. The full InChI is InChI=1S/C22H33NO4/c1-15(2)19-9-7-16(3)14-22(19,27)21(26)23-12-11-18-6-4-5-17(13-18)8-10-20(24)25/h4-6,13,15-16,19,27H,7-12,14H2,1-3H3,(H,23,26)(H,24,25)/t16-,19+,22+/m1/s1.
What are the key properties of 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid?
3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid has a molecular weight of 375.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[[(1S,2S,5R)-1-hydroxy-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 164537979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).