2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid

C12H20N2O3S — CID 66445351

IUPAC2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid
SMILESCC(N)(C(=O)N1CCSCC1CC(=O)O)C1CC1
InChIInChI=1S/C12H20N2O3S/c1-12(13,8-2-3-8)11(17)14-4-5-18-7-9(14)6-10(15)16/h8-9H,2-7,13H2,1H3,(H,15,16)
InChIKeyBBYZKQUXJCFMBN-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid

2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid (PubChem CID 66445351) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid
PubChem CID66445351
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid
SMILESCC(N)(C(=O)N1CCSCC1CC(=O)O)C1CC1
InChIInChI=1S/C12H20N2O3S/c1-12(13,8-2-3-8)11(17)14-4-5-18-7-9(14)6-10(15)16/h8-9H,2-7,13H2,1H3,(H,15,16)
InChIKeyBBYZKQUXJCFMBN-UHFFFAOYSA-N
XLogP0.53
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-(2-cycloheptylacetyl)thiomorpholin-3-yl]acetic acid
CID 115909820
2-[4-(2-methylsulfanylacetyl)thiomorpholin-3-yl]acetic acid
CID 66443082
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-(cyclohexanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66444455
2-[4-(2-methylpyrrolidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66444343
2-[4-(4,4-dimethylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 66445183
2-[4-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]thiomorpholin-3-yl]acetic acid
CID 103309230
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
2-[4-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-[4-(3-aminocyclopentanecarbonyl)thiomorpholin-3-yl]acetic acid
CID 66445748
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid (CID 66445351) is 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid is CC(N)(C(=O)N1CCSCC1CC(=O)O)C1CC1.
What is the InChIKey of 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid?
The InChIKey is BBYZKQUXJCFMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-12(13,8-2-3-8)11(17)14-4-5-18-7-9(14)6-10(15)16/h8-9H,2-7,13H2,1H3,(H,15,16).
What are the key properties of 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid?
2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid has a molecular weight of 272.37 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-amino-2-cyclopropylpropanoyl)thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66445351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).