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

C11H20N2O3S — CID 66443395

IUPAC2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
SMILESCCC(CN)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C11H20N2O3S/c1-2-8(6-12)11(16)13-3-4-17-7-9(13)5-10(14)15/h8-9H,2-7,12H2,1H3,(H,14,15)
InChIKeyDWWJUFNUZKQQDT-UHFFFAOYSA-N
MW260.36 g/mol
LogP0.39
Rot. Bonds5

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

2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443395) has the molecular formula C11H20N2O3S and a molecular weight of 260.36 g/mol. Its IUPAC name is 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443395
Molecular FormulaC11H20N2O3S
Molecular Weight260.36 g/mol
Exact Mass260.12
IUPAC Name2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
SMILESCCC(CN)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C11H20N2O3S/c1-2-8(6-12)11(16)13-3-4-17-7-9(13)5-10(14)15/h8-9H,2-7,12H2,1H3,(H,14,15)
InChIKeyDWWJUFNUZKQQDT-UHFFFAOYSA-N
XLogP0.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79469823
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-[4-[3-(aminomethyl)-5-methylhexanoyl]thiomorpholin-3-yl]acetic acid
CID 66443592
2-[4-[(2R)-2-amino-2-phenylacetyl]thiomorpholin-3-yl]acetic acid
CID 66444371
2-[4-(3-methylpentan-2-yl)thiomorpholin-3-yl]acetic acid
CID 66421985
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid (CID 66443395) is 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid is CCC(CN)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is DWWJUFNUZKQQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3S/c1-2-8(6-12)11(16)13-3-4-17-7-9(13)5-10(14)15/h8-9H,2-7,12H2,1H3,(H,14,15).
What are the key properties of 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 260.36 g/mol, XLogP of 0.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).