5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid

C11H19NO5S — CID 62966304

IUPAC5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-8(5-11(14)15)4-10(13)12-6-9-2-3-18(16,17)7-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyIAAVNBYGACXHLO-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.04
Rot. Bonds6

About 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid

5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62966304) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62966304
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-8(5-11(14)15)4-10(13)12-6-9-2-3-18(16,17)7-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
InChIKeyIAAVNBYGACXHLO-UHFFFAOYSA-N
XLogP0.04
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-[(1-methylpyrrolidin-3-yl)methylamino]-5-oxopentanoic acid
CID 55155029
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-methyl-3-oxopropanoic acid
CID 114897762
N-[(1,1-dioxothiolan-3-yl)methyl]-2-(methylamino)acetamide
CID 61058518
(2S)-2-amino-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]propanamide
CID 51892168
2-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]propanamide
CID 107904735
(2S,3R)-2-[(1,1-dioxothiolan-3-yl)methylcarbamoylamino]-3-hydroxybutanoic acid
CID 104966175
N-[(1,1-dioxothiolan-3-yl)methyl]-3-piperidin-3-ylbutanamide
CID 81044187
N-[(1,1-dioxothian-3-yl)methyl]propanamide
CID 138722362
2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3-methylbutanamide
CID 61058403
2-[[2-[[(3S)-1,1-dioxothiolan-3-yl]methylamino]-2-oxoethyl]-propan-2-ylamino]acetamide
CID 94190311
2-(cyclopropylamino)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 61057544
(2S)-2-amino-N-[(1,1-dioxothiolan-3-yl)methyl]-3,3-dimethylbutanamide
CID 61158739

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid (CID 62966304) is 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is IAAVNBYGACXHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-8(5-11(14)15)4-10(13)12-6-9-2-3-18(16,17)7-9/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid?
5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 277.34 g/mol, XLogP of 0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62966304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).