3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid

C16H25NO5S — CID 142507697

IUPAC3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid
SMILESCN(CC1CCC(C=O)CC1)C(=O)CC(C=O)SCCC(=O)O
InChIInChI=1S/C16H25NO5S/c1-17(9-12-2-4-13(10-18)5-3-12)15(20)8-14(11-19)23-7-6-16(21)22/h10-14H,2-9H2,1H3,(H,21,22)
InChIKeyCBGCIYRYPCYEHG-UHFFFAOYSA-N
MW343.45 g/mol
LogP1.62
Rot. Bonds10

About 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid

3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid (PubChem CID 142507697) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid
PubChem CID142507697
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC Name3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid
SMILESCN(CC1CCC(C=O)CC1)C(=O)CC(C=O)SCCC(=O)O
InChIInChI=1S/C16H25NO5S/c1-17(9-12-2-4-13(10-18)5-3-12)15(20)8-14(11-19)23-7-6-16(21)22/h10-14H,2-9H2,1H3,(H,21,22)
InChIKeyCBGCIYRYPCYEHG-UHFFFAOYSA-N
XLogP1.62
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid (CID 142507697) is 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid is CN(CC1CCC(C=O)CC1)C(=O)CC(C=O)SCCC(=O)O.
What is the InChIKey of 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid?
The InChIKey is CBGCIYRYPCYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5S/c1-17(9-12-2-4-13(10-18)5-3-12)15(20)8-14(11-19)23-7-6-16(21)22/h10-14H,2-9H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid?
3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid has a molecular weight of 343.45 g/mol, XLogP of 1.62, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-formylcyclohexyl)methyl-methylamino]-1,4-dioxobutan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 142507697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).