(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

C23H35NO4 — CID 25110907

IUPAC(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCCCCOc1ccc(C[C@@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)cc1
InChIInChI=1S/C23H35NO4/c1-4-5-14-28-20-12-6-17(7-13-20)15-21(23(26)27)24-22(25)19-10-8-18(9-11-19)16(2)3/h6-7,12-13,16,18-19,21H,4-5,8-11,14-15H2,1-3H3,(H,24,25)(H,26,27)/t18?,19?,21-/m1/s1
InChIKeyHGBMFQJSXPXALW-GZNCHQMQSA-N
MW389.54 g/mol
LogP4.44
Rot. Bonds10

About (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid

(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (PubChem CID 25110907) has the molecular formula C23H35NO4 and a molecular weight of 389.54 g/mol. Its IUPAC name is (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
PubChem CID25110907
Molecular FormulaC23H35NO4
Molecular Weight389.54 g/mol
Exact Mass389.26
IUPAC Name(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
SMILESCCCCOc1ccc(C[C@@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)cc1
InChIInChI=1S/C23H35NO4/c1-4-5-14-28-20-12-6-17(7-13-20)15-21(23(26)27)24-22(25)19-10-8-18(9-11-19)16(2)3/h6-7,12-13,16,18-19,21H,4-5,8-11,14-15H2,1-3H3,(H,24,25)(H,26,27)/t18?,19?,21-/m1/s1
InChIKeyHGBMFQJSXPXALW-GZNCHQMQSA-N
XLogP4.44
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The IUPAC name of (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid (CID 25110907) is (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid.
What is the SMILES notation for (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The canonical SMILES for (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is CCCCOc1ccc(C[C@@H](NC(=O)C2CCC(C(C)C)CC2)C(=O)O)cc1.
What is the InChIKey of (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
The InChIKey is HGBMFQJSXPXALW-GZNCHQMQSA-N. The full InChI is InChI=1S/C23H35NO4/c1-4-5-14-28-20-12-6-17(7-13-20)15-21(23(26)27)24-22(25)19-10-8-18(9-11-19)16(2)3/h6-7,12-13,16,18-19,21H,4-5,8-11,14-15H2,1-3H3,(H,24,25)(H,26,27)/t18?,19?,21-/m1/s1.
What are the key properties of (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid?
(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid has a molecular weight of 389.54 g/mol, XLogP of 4.44, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid is sourced from PubChem (CID 25110907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).