4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid

C15H24N2O5S — CID 146092896

IUPAC4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCSC1(CNC(=O)C(=O)NCC2(C(=O)O)CCOCC2)CCC1
InChIInChI=1S/C15H24N2O5S/c1-23-15(3-2-4-15)10-17-12(19)11(18)16-9-14(13(20)21)5-7-22-8-6-14/h2-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUHNBSTGYRWQUDJ-UHFFFAOYSA-N
MW344.43 g/mol
LogP0.39
Rot. Bonds6

About 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 146092896) has the molecular formula C15H24N2O5S and a molecular weight of 344.43 g/mol. Its IUPAC name is 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID146092896
Molecular FormulaC15H24N2O5S
Molecular Weight344.43 g/mol
Exact Mass344.14
IUPAC Name4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid
SMILESCSC1(CNC(=O)C(=O)NCC2(C(=O)O)CCOCC2)CCC1
InChIInChI=1S/C15H24N2O5S/c1-23-15(3-2-4-15)10-17-12(19)11(18)16-9-14(13(20)21)5-7-22-8-6-14/h2-10H2,1H3,(H,16,18)(H,17,19)(H,20,21)
InChIKeyUHNBSTGYRWQUDJ-UHFFFAOYSA-N
XLogP0.39
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
1-[(1-methylsulfanylcyclopentyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 114117430
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
4-[(propan-2-ylamino)methyl]oxane-4-carboxylic acid
CID 84670127
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
CID 84655667
4-[(2,2-dimethylpropylcarbamoylamino)methyl]oxane-4-carboxylic acid
CID 115440388
(2R)-2-amino-N-[(4-methylsulfanyloxan-4-yl)methyl]propanamide
CID 119336130
4-[[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541675
4-[[(2-methylcyclopentene-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542195
4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
4-[[(2,2-dimethylcyclopentanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107175835

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid (CID 146092896) is 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid is CSC1(CNC(=O)C(=O)NCC2(C(=O)O)CCOCC2)CCC1.
What is the InChIKey of 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is UHNBSTGYRWQUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O5S/c1-23-15(3-2-4-15)10-17-12(19)11(18)16-9-14(13(20)21)5-7-22-8-6-14/h2-10H2,1H3,(H,16,18)(H,17,19)(H,20,21).
What are the key properties of 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 344.43 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[(1-methylsulfanylcyclobutyl)methylamino]-2-oxoacetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 146092896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).