(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C29H36N2O4 — CID 25111028

IUPAC(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCCn3ccc4ccccc43)cc2)C(=O)O)CC1
InChIInChI=1S/C29H36N2O4/c1-20(2)22-9-11-24(12-10-22)28(32)30-26(29(33)34)19-21-7-13-25(14-8-21)35-18-17-31-16-15-23-5-3-4-6-27(23)31/h3-8,13-16,20,22,24,26H,9-12,17-19H2,1-2H3,(H,30,32)(H,33,34)/t22?,24?,26-/m0/s1
InChIKeyFSOKKPMNDVSRNM-GNCHDMCWSA-N
MW476.62 g/mol
LogP5.29
Rot. Bonds10

About (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25111028) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25111028
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCCn3ccc4ccccc43)cc2)C(=O)O)CC1
InChIInChI=1S/C29H36N2O4/c1-20(2)22-9-11-24(12-10-22)28(32)30-26(29(33)34)19-21-7-13-25(14-8-21)35-18-17-31-16-15-23-5-3-4-6-27(23)31/h3-8,13-16,20,22,24,26H,9-12,17-19H2,1-2H3,(H,30,32)(H,33,34)/t22?,24?,26-/m0/s1
InChIKeyFSOKKPMNDVSRNM-GNCHDMCWSA-N
XLogP5.29
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 25111028) is (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CC(C)C1CCC(C(=O)N[C@@H](Cc2ccc(OCCn3ccc4ccccc43)cc2)C(=O)O)CC1.
What is the InChIKey of (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is FSOKKPMNDVSRNM-GNCHDMCWSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-20(2)22-9-11-24(12-10-22)28(32)30-26(29(33)34)19-21-7-13-25(14-8-21)35-18-17-31-16-15-23-5-3-4-6-27(23)31/h3-8,13-16,20,22,24,26H,9-12,17-19H2,1-2H3,(H,30,32)(H,33,34)/t22?,24?,26-/m0/s1.
What are the key properties of (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
(2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 476.62 g/mol, XLogP of 5.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(2-indol-1-ylethoxy)phenyl]-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25111028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).