4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

C15H28N2O4 — CID 107214384

IUPAC4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCN(CCO)CC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-12(2)15(3,14(20)21)11-13(19)17-6-4-5-16(7-8-17)9-10-18/h12,18H,4-11H2,1-3H3,(H,20,21)
InChIKeyBXDSTGPNAMHVAH-UHFFFAOYSA-N
MW300.40 g/mol
LogP0.65
Rot. Bonds6

About 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid

4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (PubChem CID 107214384) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.

Molecular Properties

Compound Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
PubChem CID107214384
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid
SMILESCC(C)C(C)(CC(=O)N1CCCN(CCO)CC1)C(=O)O
InChIInChI=1S/C15H28N2O4/c1-12(2)15(3,14(20)21)11-13(19)17-6-4-5-16(7-8-17)9-10-18/h12,18H,4-11H2,1-3H3,(H,20,21)
InChIKeyBXDSTGPNAMHVAH-UHFFFAOYSA-N
XLogP0.65
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The IUPAC name of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid (CID 107214384) is 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid.
What is the SMILES notation for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The canonical SMILES for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is CC(C)C(C)(CC(=O)N1CCCN(CCO)CC1)C(=O)O.
What is the InChIKey of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
The InChIKey is BXDSTGPNAMHVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-12(2)15(3,14(20)21)11-13(19)17-6-4-5-16(7-8-17)9-10-18/h12,18H,4-11H2,1-3H3,(H,20,21).
What are the key properties of 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid?
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid has a molecular weight of 300.40 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methyl-4-oxo-2-propan-2-ylbutanoic acid is sourced from PubChem (CID 107214384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).