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

C13H24N2O3S — CID 66444126

IUPAC2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCCCCN(CC)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-3-5-6-14(4-2)13(18)15-7-8-19-10-11(15)9-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyVJPAOVASRNDGIG-UHFFFAOYSA-N
MW288.41 g/mol
LogP2.12
Rot. Bonds6

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

2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid (PubChem CID 66444126) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
PubChem CID66444126
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid
SMILESCCCCN(CC)C(=O)N1CCSCC1CC(=O)O
InChIInChI=1S/C13H24N2O3S/c1-3-5-6-14(4-2)13(18)15-7-8-19-10-11(15)9-12(16)17/h11H,3-10H2,1-2H3,(H,16,17)
InChIKeyVJPAOVASRNDGIG-UHFFFAOYSA-N
XLogP2.12
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[ethyl(2-methylbutyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 79469823
2-[4-[ethyl(methyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444524
2-(4-decanoylthiomorpholin-3-yl)acetic acid
CID 66444636
2-(4-nonanoylthiomorpholin-3-yl)acetic acid
CID 66445249
2-[4-[methyl(3-methylsulfanylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 114237781
2-[4-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]thiomorpholin-3-yl]acetic acid
CID 66444769
2-[4-(4-propan-2-ylpiperidine-1-carbonyl)thiomorpholin-3-yl]acetic acid
CID 103500479
2-(4-ethoxycarbonylthiomorpholin-3-yl)acetic acid
CID 66444292
2-[4-(3,4-dimethylpentanoyl)thiomorpholin-3-yl]acetic acid
CID 119210437
2-[4-[cyclopropyl(2-methylpropyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443197
4-[(2-amino-2-oxoethyl)-butylcarbamoyl]thiomorpholine-3-carboxylic acid
CID 82905204
2-[1-[butyl(2-hydroxyethyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61447659

Frequently Asked Questions

What is the IUPAC name of 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid (CID 66444126) is 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid is CCCCN(CC)C(=O)N1CCSCC1CC(=O)O.
What is the InChIKey of 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
The InChIKey is VJPAOVASRNDGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-3-5-6-14(4-2)13(18)15-7-8-19-10-11(15)9-12(16)17/h11H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid?
2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid has a molecular weight of 288.41 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[butyl(ethyl)carbamoyl]thiomorpholin-3-yl]acetic acid is sourced from PubChem (CID 66444126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).