3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid

C15H28N2O4 — CID 107405732

IUPAC3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid
SMILESCC1(O)CCCN(C(=O)N(CCC(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C15H28N2O4/c1-14(2,3)17(10-6-12(18)19)13(20)16-9-5-7-15(4,21)8-11-16/h21H,5-11H2,1-4H3,(H,18,19)
InChIKeyVHMUZRFFALGLQY-UHFFFAOYSA-N
MW300.40 g/mol
LogP1.92
Rot. Bonds3

About 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid

3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid (PubChem CID 107405732) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid
PubChem CID107405732
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Name3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid
SMILESCC1(O)CCCN(C(=O)N(CCC(=O)O)C(C)(C)C)CC1
InChIInChI=1S/C15H28N2O4/c1-14(2,3)17(10-6-12(18)19)13(20)16-9-5-7-15(4,21)8-11-16/h21H,5-11H2,1-4H3,(H,18,19)
InChIKeyVHMUZRFFALGLQY-UHFFFAOYSA-N
XLogP1.92
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[tert-butyl(pyrrolidine-1-carbonyl)amino]propanoic acid
CID 61186565
3-[tert-butyl-(2,2-dimethylpyrrolidine-1-carbonyl)amino]propanoic acid
CID 63219284
3-[cyclopropyl-(4-hydroxy-4-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 81115163
3-[tert-butyl(1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 61402978
3-[tert-butyl-(3-methylpiperidine-1-carbonyl)amino]propanoic acid
CID 61186708
3-[tert-butyl-(3-oxo-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 65364092
3-[(3-hydroxy-3-methylpyrrolidine-1-carbonyl)-methylamino]propanoic acid
CID 103357125
2-[(4-hydroxy-4-methylazepane-1-carbonyl)amino]pentanedioic acid
CID 107405697
3-[tert-butyl-(3,4-dimethoxypyrrolidine-1-carbonyl)amino]propanoic acid
CID 103536501
3-[tert-butyl-(5-methyl-3,6-dihydro-2H-pyridine-1-carbonyl)amino]propanoic acid
CID 106315903
2-[azocane-1-carbonyl(tert-butyl)amino]acetic acid
CID 79256503
2-(ethylamino)-1-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropan-1-one
CID 107404378

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid (CID 107405732) is 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid is CC1(O)CCCN(C(=O)N(CCC(=O)O)C(C)(C)C)CC1.
What is the InChIKey of 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid?
The InChIKey is VHMUZRFFALGLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-14(2,3)17(10-6-12(18)19)13(20)16-9-5-7-15(4,21)8-11-16/h21H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid?
3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid has a molecular weight of 300.40 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-(4-hydroxy-4-methylazepane-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 107405732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).