2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid

C24H36N2O6 — CID 59571306

IUPAC2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)CC(O)C(=O)NC(C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C24H36N2O6/c1-5-24(11-6-7-12-26(4)15-24)17-9-8-10-18(13-17)32-20(28)14-19(27)22(29)25-21(16(2)3)23(30)31/h8-10,13,16,19,21,27H,5-7,11-12,14-15H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyUUGOONLLZZFXFV-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.33
Rot. Bonds9

About 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 59571306) has the molecular formula C24H36N2O6 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID59571306
Molecular FormulaC24H36N2O6
Molecular Weight448.56 g/mol
Exact Mass448.26
IUPAC Name2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCCC1(c2cccc(OC(=O)CC(O)C(=O)NC(C(=O)O)C(C)C)c2)CCCCN(C)C1
InChIInChI=1S/C24H36N2O6/c1-5-24(11-6-7-12-26(4)15-24)17-9-8-10-18(13-17)32-20(28)14-19(27)22(29)25-21(16(2)3)23(30)31/h8-10,13,16,19,21,27H,5-7,11-12,14-15H2,1-4H3,(H,25,29)(H,30,31)
InChIKeyUUGOONLLZZFXFV-UHFFFAOYSA-N
XLogP2.33
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 59571306) is 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid is CCC1(c2cccc(OC(=O)CC(O)C(=O)NC(C(=O)O)C(C)C)c2)CCCCN(C)C1.
What is the InChIKey of 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is UUGOONLLZZFXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O6/c1-5-24(11-6-7-12-26(4)15-24)17-9-8-10-18(13-17)32-20(28)14-19(27)22(29)25-21(16(2)3)23(30)31/h8-10,13,16,19,21,27H,5-7,11-12,14-15H2,1-4H3,(H,25,29)(H,30,31).
What are the key properties of 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 448.56 g/mol, XLogP of 2.33, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(3-ethyl-1-methylazepan-3-yl)phenoxy]-2-hydroxy-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 59571306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).