5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid

C13H23NO5S — CID 60662219

IUPAC5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
SMILESCCCCN(C(=O)CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO5S/c1-2-3-8-14(11-7-9-20(18,19)10-11)12(15)5-4-6-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyAAKRPWFNOMEFSZ-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.06
Rot. Bonds8

About 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid

5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid (PubChem CID 60662219) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
PubChem CID60662219
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
SMILESCCCCN(C(=O)CCCC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H23NO5S/c1-2-3-8-14(11-7-9-20(18,19)10-11)12(15)5-4-6-13(16)17/h11H,2-10H2,1H3,(H,16,17)
InChIKeyAAKRPWFNOMEFSZ-UHFFFAOYSA-N
XLogP1.06
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
N-butyl-3-(cyclopropylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60938487
N-butyl-3-(tert-butylamino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 60940286
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
N-butyl-N-(1,1-dioxothiolan-3-yl)-2-(methylamino)acetamide;hydrochloride
CID 119682488
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
N-butyl-3-(4-tert-butylphenyl)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 134026792
3-[acetyl-(1,1-dioxothiolan-3-yl)amino]-N-butyl-N-methylpropanamide
CID 113121639
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105

Frequently Asked Questions

What is the IUPAC name of 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid (CID 60662219) is 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid is CCCCN(C(=O)CCCC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid?
The InChIKey is AAKRPWFNOMEFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-2-3-8-14(11-7-9-20(18,19)10-11)12(15)5-4-6-13(16)17/h11H,2-10H2,1H3,(H,16,17).
What are the key properties of 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid?
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid has a molecular weight of 305.40 g/mol, XLogP of 1.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 60662219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).