5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid

C14H28N2O4S — CID 106805880

IUPAC5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C14H28N2O4S/c1-4-14(13(17)18,15-5-2)8-6-9-16(3)12-7-10-21(19,20)11-12/h12,15H,4-11H2,1-3H3,(H,17,18)
InChIKeyQBQXDZOPQQKYGP-UHFFFAOYSA-N
MW320.46 g/mol
LogP0.73
Rot. Bonds9

About 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid

5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid (PubChem CID 106805880) has the molecular formula C14H28N2O4S and a molecular weight of 320.46 g/mol. Its IUPAC name is 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid.

Molecular Properties

Compound Name5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid
PubChem CID106805880
Molecular FormulaC14H28N2O4S
Molecular Weight320.46 g/mol
Exact Mass320.18
IUPAC Name5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid
SMILESCCNC(CC)(CCCN(C)C1CCS(=O)(=O)C1)C(=O)O
InChIInChI=1S/C14H28N2O4S/c1-4-14(13(17)18,15-5-2)8-6-9-16(3)12-7-10-21(19,20)11-12/h12,15H,4-11H2,1-3H3,(H,17,18)
InChIKeyQBQXDZOPQQKYGP-UHFFFAOYSA-N
XLogP0.73
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.46
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1,1-dioxothiolan-3-yl)-methylamino]propanoic acid
CID 18801610
N'-(1,1-dioxothiolan-3-yl)-N'-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 62561588
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(methylamino)propanoic acid
CID 63910335
N-(1,1-dioxothiolan-3-yl)-3-[(1,1-dioxothiolan-3-yl)-methylamino]propanamide
CID 109026291
4-[(1,1-dioxothiolan-3-yl)-methylamino]-2,2-dimethylbutanimidamide
CID 65252742
1-(4-bromophenyl)-4-[(1,1-dioxothiolan-3-yl)-methylamino]butan-1-one
CID 43229286
2-cyclopropyl-3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-(propan-2-ylamino)propanoic acid
CID 63909944
N'-(1,1-dioxothiolan-3-yl)-2,2-diethyl-N'-methylpropane-1,3-diamine
CID 62256858
5-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxypentanimidamide
CID 54966234
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-propylphenyl)ethanone
CID 43227373
2-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-2-methylpropanoic acid
CID 65265770
[2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethyl]-1-(ethylamino)cyclopentyl]methanol
CID 79566538

Frequently Asked Questions

What is the IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid?
The IUPAC name of 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid (CID 106805880) is 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid.
What is the SMILES notation for 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid?
The canonical SMILES for 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid is CCNC(CC)(CCCN(C)C1CCS(=O)(=O)C1)C(=O)O.
What is the InChIKey of 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid?
The InChIKey is QBQXDZOPQQKYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O4S/c1-4-14(13(17)18,15-5-2)8-6-9-16(3)12-7-10-21(19,20)11-12/h12,15H,4-11H2,1-3H3,(H,17,18).
What are the key properties of 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid?
5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid has a molecular weight of 320.46 g/mol, XLogP of 0.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,1-dioxothiolan-3-yl)-methylamino]-2-ethyl-2-(ethylamino)pentanoic acid is sourced from PubChem (CID 106805880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).