3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid

C27H33NO6 — CID 22898781

IUPAC3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC(C(=O)O)C1(C)C
InChIInChI=1S/C27H33NO6/c1-26(2)21(23(29)30)10-7-15-27(26,3)25(33)28-22(24(31)32)16-18-11-13-20(14-12-18)34-17-19-8-5-4-6-9-19/h4-6,8-9,11-14,21-22H,7,10,15-17H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeySLBGMVGGPZXMCO-UHFFFAOYSA-N
MW467.56 g/mol
LogP4.29
Rot. Bonds9

About 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid

3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid (PubChem CID 22898781) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid
PubChem CID22898781
Molecular FormulaC27H33NO6
Molecular Weight467.56 g/mol
Exact Mass467.23
IUPAC Name3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC(C(=O)O)C1(C)C
InChIInChI=1S/C27H33NO6/c1-26(2)21(23(29)30)10-7-15-27(26,3)25(33)28-22(24(31)32)16-18-11-13-20(14-12-18)34-17-19-8-5-4-6-9-19/h4-6,8-9,11-14,21-22H,7,10,15-17H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)
InChIKeySLBGMVGGPZXMCO-UHFFFAOYSA-N
XLogP4.29
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

trans-(1S,3R)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59079986
(2S)-2-[(2-iodoacetyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58683370
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
cis-(1R,3R)-3-[[(1R)-1-carboxy-2-[4-[(2,6-dichlorobenzoyl)amino]phenyl]ethyl]carbamoyl]-2,2,3-trimethylcyclopentane-1-carboxylic acid
CID 59920213
trans-(1R,3S)-3-[[(2S)-1-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-1-oxopropan-2-yl]carbamoyl]-1,2,2-trimethylcyclohexane-1-carboxylic acid
CID 59920218
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
(2S)-2-[(2-amino-1-methylcyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 82758703
(2S)-2-[[(1S,3R)-3-(carboxymethylcarbamoyl)-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077076
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54457720
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 6917544
(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 54452131
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626

Frequently Asked Questions

What is the IUPAC name of 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid (CID 22898781) is 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid is CC1(C(=O)NC(Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CCCC(C(=O)O)C1(C)C.
What is the InChIKey of 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
The InChIKey is SLBGMVGGPZXMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO6/c1-26(2)21(23(29)30)10-7-15-27(26,3)25(33)28-22(24(31)32)16-18-11-13-20(14-12-18)34-17-19-8-5-4-6-9-19/h4-6,8-9,11-14,21-22H,7,10,15-17H2,1-3H3,(H,28,33)(H,29,30)(H,31,32).
What are the key properties of 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid?
3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid has a molecular weight of 467.56 g/mol, XLogP of 4.29, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]-2,2,3-trimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 22898781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).