2-amino-N-(3-methylsulfinylbutyl)butanediamide

C9H19N3O3S — CID 115751165

IUPAC2-amino-N-(3-methylsulfinylbutyl)butanediamide
SMILESCC(CCNC(=O)C(N)CC(N)=O)S(C)=O
InChIInChI=1S/C9H19N3O3S/c1-6(16(2)15)3-4-12-9(14)7(10)5-8(11)13/h6-7H,3-5,10H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyDJEDDENBJZWXHP-UHFFFAOYSA-N
MW249.34 g/mol
LogP-1.54
Rot. Bonds7

About 2-amino-N-(3-methylsulfinylbutyl)butanediamide

2-amino-N-(3-methylsulfinylbutyl)butanediamide (PubChem CID 115751165) has the molecular formula C9H19N3O3S and a molecular weight of 249.34 g/mol. Its IUPAC name is 2-amino-N-(3-methylsulfinylbutyl)butanediamide.

Molecular Properties

Compound Name2-amino-N-(3-methylsulfinylbutyl)butanediamide
PubChem CID115751165
Molecular FormulaC9H19N3O3S
Molecular Weight249.34 g/mol
Exact Mass249.11
IUPAC Name2-amino-N-(3-methylsulfinylbutyl)butanediamide
SMILESCC(CCNC(=O)C(N)CC(N)=O)S(C)=O
InChIInChI=1S/C9H19N3O3S/c1-6(16(2)15)3-4-12-9(14)7(10)5-8(11)13/h6-7H,3-5,10H2,1-2H3,(H2,11,13)(H,12,14)
InChIKeyDJEDDENBJZWXHP-UHFFFAOYSA-N
XLogP-1.54
TPSA115.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(3-methylsulfinylbutyl)butanamide
CID 115734815
2-amino-N-(3-hydroxybutyl)butanediamide
CID 64912890
(2S)-2-amino-N-(3-methylsulfinylbutyl)propanamide
CID 103798205
3-amino-4,4-dimethyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490479
2-carbamothioyl-N-(3-methylsulfinylbutyl)pentanamide
CID 113490493
(2R)-2-amino-N-(3-methylsulfinylbutyl)-2-phenylacetamide
CID 103798204
1,1-dimethyl-3-(3-methylsulfinylbutyl)urea
CID 115729496
N-(3-methylbutyl)-2-(3-methylsulfinylbutylamino)propanamide
CID 113490444
2-amino-N-(2-methylbutyl)butanediamide
CID 62692665
2-amino-N-[2-(3-hydroxypropylsulfanyl)ethyl]butanediamide
CID 103950547
2-amino-N-(2,2-dihydroxyethyl)butanediamide
CID 154111575
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]butanoic acid
CID 65224539

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-methylsulfinylbutyl)butanediamide?
The IUPAC name of 2-amino-N-(3-methylsulfinylbutyl)butanediamide (CID 115751165) is 2-amino-N-(3-methylsulfinylbutyl)butanediamide.
What is the SMILES notation for 2-amino-N-(3-methylsulfinylbutyl)butanediamide?
The canonical SMILES for 2-amino-N-(3-methylsulfinylbutyl)butanediamide is CC(CCNC(=O)C(N)CC(N)=O)S(C)=O.
What is the InChIKey of 2-amino-N-(3-methylsulfinylbutyl)butanediamide?
The InChIKey is DJEDDENBJZWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3S/c1-6(16(2)15)3-4-12-9(14)7(10)5-8(11)13/h6-7H,3-5,10H2,1-2H3,(H2,11,13)(H,12,14).
What are the key properties of 2-amino-N-(3-methylsulfinylbutyl)butanediamide?
2-amino-N-(3-methylsulfinylbutyl)butanediamide has a molecular weight of 249.34 g/mol, XLogP of -1.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-methylsulfinylbutyl)butanediamide is sourced from PubChem (CID 115751165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).