(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide

C13H26N2O3S — CID 107568879

IUPAC(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
SMILESCCCCN(C(=O)[C@@H](N)CCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-3-5-8-15(13(16)12(14)6-4-2)11-7-9-19(17,18)10-11/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1
InChIKeyCYZFPGYFJRMLIN-KIYNQFGBSA-N
MW290.43 g/mol
LogP0.93
Rot. Bonds7

About (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide

(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide (PubChem CID 107568879) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
PubChem CID107568879
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide
SMILESCCCCN(C(=O)[C@@H](N)CCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H26N2O3S/c1-3-5-8-15(13(16)12(14)6-4-2)11-7-9-19(17,18)10-11/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1
InChIKeyCYZFPGYFJRMLIN-KIYNQFGBSA-N
XLogP0.93
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)hexanamide
CID 60940048
3-amino-4-[butyl-(1,1-dioxothiolan-3-yl)amino]-4-oxobutanoic acid
CID 64895917
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
(2S)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)butanamide
CID 79024346
3-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)-2-methyl-3-phenylpropanamide
CID 119682487
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-methylsulfanylbutanamide
CID 104907675
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
butyl-[(3R)-1,1-dioxothiolan-3-yl]carbamodithioic acid
CID 51496105
2-amino-N-(1,1-dioxothiolan-3-yl)-N-ethylbutanediamide
CID 60939371
4-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)oxane-4-carboxamide
CID 115294208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide?
The IUPAC name of (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide (CID 107568879) is (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide.
What is the SMILES notation for (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide?
The canonical SMILES for (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide is CCCCN(C(=O)[C@@H](N)CCC)C1CCS(=O)(=O)C1.
What is the InChIKey of (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide?
The InChIKey is CYZFPGYFJRMLIN-KIYNQFGBSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-3-5-8-15(13(16)12(14)6-4-2)11-7-9-19(17,18)10-11/h11-12H,3-10,14H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide?
(2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide has a molecular weight of 290.43 g/mol, XLogP of 0.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-butyl-N-(1,1-dioxothiolan-3-yl)pentanamide is sourced from PubChem (CID 107568879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).