2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid

C11H21NO3S — CID 115731084

IUPAC2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid
SMILESCCSC(C(=O)NC(CC)C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-5-8(11(14)15)12-10(13)9(7(3)4)16-6-2/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyUMHQOCQRVKZSAB-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.74
Rot. Bonds7

About 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid

2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid (PubChem CID 115731084) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid
PubChem CID115731084
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid
SMILESCCSC(C(=O)NC(CC)C(=O)O)C(C)C
InChIInChI=1S/C11H21NO3S/c1-5-8(11(14)15)12-10(13)9(7(3)4)16-6-2/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15)
InChIKeyUMHQOCQRVKZSAB-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]propanoic acid
CID 103791212
(E)-2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]hex-4-enoic acid
CID 120694250
2-(2,3,3-trimethylbutanoylamino)butanoic acid
CID 120687072
(2S)-2-[(2,2-difluoroacetyl)amino]butanoic acid
CID 103513419
(2S)-2-(2-methylsulfonylpropanoylamino)butanoic acid
CID 104517781
2-[(3-ethyl-4-methylpentanoyl)amino]butanoic acid
CID 115731040
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]butanoic acid
CID 103929498
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943
(2S)-2-[[(2S)-2-butylheptanoyl]amino]butanoic acid
CID 87898697
2-[(2-methyl-4-phenoxybutanoyl)amino]butanoic acid
CID 119224246
4-ethylsulfanyl-2-(2-hydroxypropanoylamino)butanoic acid
CID 87754677
2-(2-methylbutanoylamino)heptanoic acid
CID 115910245

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid?
The IUPAC name of 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid (CID 115731084) is 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid.
What is the SMILES notation for 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid?
The canonical SMILES for 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid is CCSC(C(=O)NC(CC)C(=O)O)C(C)C.
What is the InChIKey of 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid?
The InChIKey is UMHQOCQRVKZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-5-8(11(14)15)12-10(13)9(7(3)4)16-6-2/h7-9H,5-6H2,1-4H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid?
2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylsulfanyl-3-methylbutanoyl)amino]butanoic acid is sourced from PubChem (CID 115731084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).