2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid

C11H21NO3S — CID 115731057

IUPAC2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-9(11(14)15)12-10(13)7-16-6-5-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyWSEQEAVILIWUMZ-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.75
Rot. Bonds8

About 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid

2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid (PubChem CID 115731057) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
PubChem CID115731057
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
SMILESCCC(NC(=O)CSCCC(C)C)C(=O)O
InChIInChI=1S/C11H21NO3S/c1-4-9(11(14)15)12-10(13)7-16-6-5-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyWSEQEAVILIWUMZ-UHFFFAOYSA-N
XLogP1.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461
2-[(2-methylsulfanylacetyl)amino]butanoic acid
CID 43387357
2-[3-(2-methylpropylsulfanyl)propanoylamino]butanoic acid
CID 115909884
2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
4-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-2-(propylamino)butanoic acid
CID 114234463
2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 107752798
2-[(2-tert-butylsulfanylacetyl)amino]butanoic acid
CID 43469570
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
N-(1-aminohexan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119667683
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
2-[[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]butanoic acid
CID 43387373

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid?
The IUPAC name of 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid (CID 115731057) is 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid.
What is the SMILES notation for 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid?
The canonical SMILES for 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid is CCC(NC(=O)CSCCC(C)C)C(=O)O.
What is the InChIKey of 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid?
The InChIKey is WSEQEAVILIWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-4-9(11(14)15)12-10(13)7-16-6-5-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid?
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid has a molecular weight of 247.36 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 115731057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).