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

C21H31NO4 — CID 25111141

IUPAC(2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCCOc1ccc(C[C@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)cc1
InChIInChI=1S/C21H31NO4/c1-4-26-18-11-5-15(6-12-18)13-19(21(24)25)22-20(23)17-9-7-16(8-10-17)14(2)3/h5-6,11-12,14,16-17,19H,4,7-10,13H2,1-3H3,(H,22,23)(H,24,25)/t16?,17?,19-/m0/s1
InChIKeySYGAZOVHPXYSAU-TVPLGVNVSA-N
MW361.48 g/mol
LogP3.66
Rot. Bonds8

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

(2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25111141) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25111141
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCCOc1ccc(C[C@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)cc1
InChIInChI=1S/C21H31NO4/c1-4-26-18-11-5-15(6-12-18)13-19(21(24)25)22-20(23)17-9-7-16(8-10-17)14(2)3/h5-6,11-12,14,16-17,19H,4,7-10,13H2,1-3H3,(H,22,23)(H,24,25)/t16?,17?,19-/m0/s1
InChIKeySYGAZOVHPXYSAU-TVPLGVNVSA-N
XLogP3.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 25111141) is (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CCOc1ccc(C[C@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)cc1.
What is the InChIKey of (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is SYGAZOVHPXYSAU-TVPLGVNVSA-N. The full InChI is InChI=1S/C21H31NO4/c1-4-26-18-11-5-15(6-12-18)13-19(21(24)25)22-20(23)17-9-7-16(8-10-17)14(2)3/h5-6,11-12,14,16-17,19H,4,7-10,13H2,1-3H3,(H,22,23)(H,24,25)/t16?,17?,19-/m0/s1.
What are the key properties of (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 361.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-ethoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25111141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).