2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid

C10H16N2O5S — CID 66443403

IUPAC2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
SMILESCOC(=O)NC(=O)CN1CCSCC1CC(=O)O
InChIInChI=1S/C10H16N2O5S/c1-17-10(16)11-8(13)5-12-2-3-18-6-7(12)4-9(14)15/h7H,2-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyQKIBVJPLRJZRHR-UHFFFAOYSA-N
MW276.31 g/mol
LogP-0.24
Rot. Bonds4

About 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid

2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66443403) has the molecular formula C10H16N2O5S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
PubChem CID66443403
Molecular FormulaC10H16N2O5S
Molecular Weight276.31 g/mol
Exact Mass276.08
IUPAC Name2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
SMILESCOC(=O)NC(=O)CN1CCSCC1CC(=O)O
InChIInChI=1S/C10H16N2O5S/c1-17-10(16)11-8(13)5-12-2-3-18-6-7(12)4-9(14)15/h7H,2-6H2,1H3,(H,14,15)(H,11,13,16)
InChIKeyQKIBVJPLRJZRHR-UHFFFAOYSA-N
XLogP-0.24
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[2-(2-acetylhydrazinyl)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66443982
2-[4-(2-methoxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444150
2-[4-(2-anilino-2-oxoethyl)thiomorpholin-3-yl]acetic acid
CID 66445341
2-[4-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443179
2-[4-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]thiomorpholin-3-yl]acetic acid
CID 66443588
2-[4-[2-[ethyl(methyl)amino]-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66445503
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66442954
2-[4-[2-(3-methylanilino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid
CID 66444586
2-[1-[2-(methoxycarbonylamino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79605754
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-(4-but-2-enylthiomorpholin-3-yl)acetic acid
CID 77134262
2-[4-(2-propan-2-yloxyethyl)thiomorpholin-3-yl]acetic acid
CID 66444360

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid (CID 66443403) is 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid is COC(=O)NC(=O)CN1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is QKIBVJPLRJZRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O5S/c1-17-10(16)11-8(13)5-12-2-3-18-6-7(12)4-9(14)15/h7H,2-6H2,1H3,(H,14,15)(H,11,13,16).
What are the key properties of 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid?
2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 276.31 g/mol, XLogP of -0.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(methoxycarbonylamino)-2-oxoethyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66443403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).