2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid

C13H22N2O5S — CID 66444769

IUPAC2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCOC(=O)CCCN(C)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H22N2O5S/c1-14(5-3-4-12(18)20-2)13(19)15-6-7-21-9-10(15)8-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyRZWBAKFVYJGLEI-UHFFFAOYSA-N
MW318.40 g/mol
LogP0.88
Rot. Bonds6

About 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444769) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444769
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCOC(=O)CCCN(C)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H22N2O5S/c1-14(5-3-4-12(18)20-2)13(19)15-6-7-21-9-10(15)8-11(16)17/h10H,3-9H2,1-2H3,(H,16,17)
InChIKeyRZWBAKFVYJGLEI-UHFFFAOYSA-N
XLogP0.88
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 114237781
2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444126
2-[4-[methyl(oxan-3-ylmethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443613
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
4-[3-methoxypropyl(methyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82906432
2-[4-(4-aminopentanoyl)thiomorpholin-3-yl]acetic acid
CID 66443584
4-[(3-ethylsulfonylthiomorpholine-4-carbonyl)-methylamino]butanoic acid
CID 66377194
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-[4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66445143
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid (CID 66444769) is 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid is COC(=O)CCCN(C)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is RZWBAKFVYJGLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-14(5-3-4-12(18)20-2)13(19)15-6-7-21-9-10(15)8-11(16)17/h10H,3-9H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 318.40 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).