(2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C26H33NO4 — CID 25111032

IUPAC(2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1
InChIInChI=1S/C26H33NO4/c1-18(2)21-10-12-22(13-11-21)25(28)27-24(26(29)30)16-19-8-14-23(15-9-19)31-17-20-6-4-3-5-7-20/h3-9,14-15,18,21-22,24H,10-13,16-17H2,1-2H3,(H,27,28)(H,29,30)/t21?,22?,24-/m0/s1
InChIKeyMYXKPHUMITWZRM-IWAAJCSBSA-N
MW423.55 g/mol
LogP4.84
Rot. Bonds9

About (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

(2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25111032) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25111032
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name(2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1
InChIInChI=1S/C26H33NO4/c1-18(2)21-10-12-22(13-11-21)25(28)27-24(26(29)30)16-19-8-14-23(15-9-19)31-17-20-6-4-3-5-7-20/h3-9,14-15,18,21-22,24H,10-13,16-17H2,1-2H3,(H,27,28)(H,29,30)/t21?,22?,24-/m0/s1
InChIKeyMYXKPHUMITWZRM-IWAAJCSBSA-N
XLogP4.84
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.55
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 25111032) is (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is MYXKPHUMITWZRM-IWAAJCSBSA-N. The full InChI is InChI=1S/C26H33NO4/c1-18(2)21-10-12-22(13-11-21)25(28)27-24(26(29)30)16-19-8-14-23(15-9-19)31-17-20-6-4-3-5-7-20/h3-9,14-15,18,21-22,24H,10-13,16-17H2,1-2H3,(H,27,28)(H,29,30)/t21?,22?,24-/m0/s1.
What are the key properties of (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 423.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-phenylmethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25111032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).