3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid

C12H22N2O5S — CID 64895917

IUPAC3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
SMILESCCCCN(C(=O)C(N)CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-2-3-5-14(9-4-6-20(18,19)8-9)12(17)10(13)7-11(15)16/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyZOYKMECHKYUSFY-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.40
Rot. Bonds7

About 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid

3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid (PubChem CID 64895917) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
PubChem CID64895917
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
SMILESCCCCN(C(=O)C(N)CC(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H22N2O5S/c1-2-3-5-14(9-4-6-20(18,19)8-9)12(17)10(13)7-11(15)16/h9-10H,2-8,13H2,1H3,(H,15,16)
InChIKeyZOYKMECHKYUSFY-UHFFFAOYSA-N
XLogP-0.40
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
CID 107568879
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methylbutanamide
CID 54869645
N-butyl-N-(1,1-dioxothiolan-3-yl)-2,2-difluoroacetamide
CID 103514735
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methoxypropanamide
CID 106111983
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
CID 60939371
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
5-[butyl-(1,1-dioxothiolan-3-yl)amino]-5-oxopentanoic acid
CID 60662219
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)butanediamide
CID 54870819
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-[[butyl(methyl)carbamoyl]-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 61184804

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid (CID 64895917) is 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid is CCCCN(C(=O)C(N)CC(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is ZOYKMECHKYUSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-2-3-5-14(9-4-6-20(18,19)8-9)12(17)10(13)7-11(15)16/h9-10H,2-8,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid?
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 306.38 g/mol, XLogP of -0.40, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 64895917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).