2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid

C12H18N2O4S — CID 114187992

IUPAC2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid
SMILESC#CCSCCNC(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C12H18N2O4S/c1-2-6-19-7-3-13-12(17)14-4-5-18-10(9-14)8-11(15)16/h1,10H,3-9H2,(H,13,17)(H,15,16)
InChIKeyFNHSPOOSTDHZMK-UHFFFAOYSA-N
MW286.35 g/mol
LogP0.24
Rot. Bonds6

About 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid

2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid (PubChem CID 114187992) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid
PubChem CID114187992
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid
SMILESC#CCSCCNC(=O)N1CCOC(CC(=O)O)C1
InChIInChI=1S/C12H18N2O4S/c1-2-6-19-7-3-13-12(17)14-4-5-18-10(9-14)8-11(15)16/h1,10H,3-9H2,(H,13,17)(H,15,16)
InChIKeyFNHSPOOSTDHZMK-UHFFFAOYSA-N
XLogP0.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2-prop-2-ynylsulfanylethylcarbamoyl)piperidin-3-yl]acetic acid
CID 106431237
2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 66436055
2-[4-(3-methylbutylcarbamoyl)morpholin-2-yl]acetic acid
CID 66435211
2-[4-(2-sulfamoylethylcarbamoyl)morpholin-2-yl]acetic acid
CID 66434839
2-[4-[3-(dimethylamino)propylcarbamoyl]morpholin-2-yl]acetic acid
CID 66435216
2-[4-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]morpholin-2-yl]acetic acid
CID 66435659
2-[4-[3-(methanesulfonamido)propylcarbamoyl]morpholin-2-yl]acetic acid
CID 106340298
2-[4-[[2-oxo-2-(propylamino)ethyl]carbamoyl]morpholin-2-yl]acetic acid
CID 66433095
2-[4-(pent-1-yn-3-ylcarbamoyl)morpholin-2-yl]acetic acid
CID 106232126
2-[4-[2-(1-methylpyrazol-3-yl)ethylcarbamoyl]morpholin-2-yl]acetic acid
CID 106105976
2-[4-[(2-methylcyclopropyl)carbamoyl]morpholin-2-yl]acetic acid
CID 66435660
2-[4-[(1,1-dioxothian-4-yl)carbamoyl]morpholin-2-yl]acetic acid
CID 66433295

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid (CID 114187992) is 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid is C#CCSCCNC(=O)N1CCOC(CC(=O)O)C1.
What is the InChIKey of 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid?
The InChIKey is FNHSPOOSTDHZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-2-6-19-7-3-13-12(17)14-4-5-18-10(9-14)8-11(15)16/h1,10H,3-9H2,(H,13,17)(H,15,16).
What are the key properties of 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid?
2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid has a molecular weight of 286.35 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-prop-2-ynylsulfanylethylcarbamoyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 114187992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).