2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid

C14H26N2O3S — CID 79469823

IUPAC2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCCC(C)CN(CC)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O3S/c1-4-11(3)9-15(5-2)14(19)16-6-7-20-10-12(16)8-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyKQTLBTAXCLBXMX-UHFFFAOYSA-N
MW302.44 g/mol
LogP2.37
Rot. Bonds6

About 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid

2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 79469823) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID79469823
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCCC(C)CN(CC)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C14H26N2O3S/c1-4-11(3)9-15(5-2)14(19)16-6-7-20-10-12(16)8-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18)
InChIKeyKQTLBTAXCLBXMX-UHFFFAOYSA-N
XLogP2.37
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444126
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
2-[4-[2-(aminomethyl)butanoyl]thiomorpholin-3-yl]acetic acid
CID 66443395
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-[4-[2-(dimethylamino)propylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444010
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
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-[2-(carbamoylamino)propanoyl]thiomorpholin-3-yl]acetic acid
CID 66444849
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 114237781

Frequently Asked Questions

What is the IUPAC name of 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 79469823) is 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CCC(C)CN(CC)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is KQTLBTAXCLBXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-4-11(3)9-15(5-2)14(19)16-6-7-20-10-12(16)8-13(17)18/h11-12H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 302.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 79469823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).