methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate

C14H28N2O2 — CID 63623595

IUPACmethyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate
SMILESCOC(=O)C(C)(N)CCCN1CCCC(C)CC1
InChIInChI=1S/C14H28N2O2/c1-12-6-4-9-16(11-7-12)10-5-8-14(2,15)13(17)18-3/h12H,4-11,15H2,1-3H3
InChIKeyDSHFLTUZXCZVAG-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.78
Rot. Bonds5

About methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate

methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate (PubChem CID 63623595) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate
PubChem CID63623595
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate
SMILESCOC(=O)C(C)(N)CCCN1CCCC(C)CC1
InChIInChI=1S/C14H28N2O2/c1-12-6-4-9-16(11-7-12)10-5-8-14(2,15)13(17)18-3/h12H,4-11,15H2,1-3H3
InChIKeyDSHFLTUZXCZVAG-UHFFFAOYSA-N
XLogP1.78
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate?
The IUPAC name of methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate (CID 63623595) is methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate?
The canonical SMILES for methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate is COC(=O)C(C)(N)CCCN1CCCC(C)CC1.
What is the InChIKey of methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate?
The InChIKey is DSHFLTUZXCZVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12-6-4-9-16(11-7-12)10-5-8-14(2,15)13(17)18-3/h12H,4-11,15H2,1-3H3.
What are the key properties of methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate?
methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate has a molecular weight of 256.39 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-5-(4-methylazepan-1-yl)pentanoate is sourced from PubChem (CID 63623595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).