2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid

C11H21NO5S2 — CID 43358799

IUPAC2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCCCSCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S2/c1-3-4-6-18-8-10(13)12-9(11(14)15)5-7-19(2,16)17/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMRNQNBRPBYGJLP-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.52
Rot. Bonds10

About 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid

2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 43358799) has the molecular formula C11H21NO5S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID43358799
Molecular FormulaC11H21NO5S2
Molecular Weight311.43 g/mol
Exact Mass311.09
IUPAC Name2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
SMILESCCCCSCC(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C11H21NO5S2/c1-3-4-6-18-8-10(13)12-9(11(14)15)5-7-19(2,16)17/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeyMRNQNBRPBYGJLP-UHFFFAOYSA-N
XLogP0.52
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 43469712
2-[(2-tert-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43098573
(2S)-2-[(2-butylsulfanylacetyl)amino]-4-methoxy-4-oxobutanoic acid
CID 55205180
(2S)-2-[(2-butylsulfanylacetyl)amino]propanoic acid
CID 61131561
2-[[2-(methylamino)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 61157970
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
2-[3-(ethylamino)propanoylamino]-4-methylsulfonylbutanoic acid
CID 55121147
4-methylsulfonyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoic acid
CID 114627170
2-(carbamoylamino)-4-methylsulfonylbutanoic acid
CID 18073072
2-[(2-propan-2-ylsulfanylacetyl)amino]hexanoic acid
CID 43469805
5-[(2-butylsulfanylacetyl)amino]hexanoic acid
CID 82854542
4-methyl-2-[(2-propylsulfanylacetyl)amino]pentanoic acid
CID 115730461

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid (CID 43358799) is 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid is CCCCSCC(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is MRNQNBRPBYGJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5S2/c1-3-4-6-18-8-10(13)12-9(11(14)15)5-7-19(2,16)17/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid?
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 311.43 g/mol, XLogP of 0.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43358799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).