2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid

C14H26N2O3S — CID 66443592

IUPAC2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)CC(CN)CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O3S/c1-10(2)5-11(8-15)6-13(17)16-3-4-20-9-12(16)7-14(18)19/h10-12H,3-9,15H2,1-2H3,(H,18,19)
InChIKeyIJGYONFASXNLHY-UHFFFAOYSA-N
MW302.44 g/mol
LogP1.42
Rot. Bonds7

About 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid

2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443592) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443592
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
SMILESCC(C)CC(CN)CC(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O3S/c1-10(2)5-11(8-15)6-13(17)16-3-4-20-9-12(16)7-14(18)19/h10-12H,3-9,15H2,1-2H3,(H,18,19)
InChIKeyIJGYONFASXNLHY-UHFFFAOYSA-N
XLogP1.42
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid (CID 66443592) is 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid is CC(C)CC(CN)CC(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is IJGYONFASXNLHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-10(2)5-11(8-15)6-13(17)16-3-4-20-9-12(16)7-14(18)19/h10-12H,3-9,15H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 302.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).