2-[bis(sulfanylmethyl)amino]butanoic acid

C6H13NO2S2 — CID 101497957

IUPAC2-[bis(sulfanylmethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CS)CS
InChIInChI=1S/C6H13NO2S2/c1-2-5(6(8)9)7(3-10)4-11/h5,10-11H,2-4H2,1H3,(H,8,9)
InChIKeyRWEJMKKWFBFKLC-UHFFFAOYSA-N
MW195.31 g/mol
LogP0.93
Rot. Bonds5

About 2-[bis(sulfanylmethyl)amino]butanoic acid

2-[bis(sulfanylmethyl)amino]butanoic acid (PubChem CID 101497957) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[bis(sulfanylmethyl)amino]butanoic acid.

Molecular Properties

Compound Name2-[bis(sulfanylmethyl)amino]butanoic acid
PubChem CID101497957
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Name2-[bis(sulfanylmethyl)amino]butanoic acid
SMILESCCC(C(=O)O)N(CS)CS
InChIInChI=1S/C6H13NO2S2/c1-2-5(6(8)9)7(3-10)4-11/h5,10-11H,2-4H2,1H3,(H,8,9)
InChIKeyRWEJMKKWFBFKLC-UHFFFAOYSA-N
XLogP0.93
TPSA40.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[bis(carboxymethyl)amino]butanoic acid
CID 18664115
2-[bis(carboxymethyl)amino]butanoic acid
CID 22935674
2-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 60981042
2-[bis(3-methylbutyl)amino]butanoic acid
CID 107870312
2-[ethyl(phosphonomethyl)amino]butanoic acid
CID 88684693
2-[bis(formyloxymethyl)amino]butanoic acid
CID 89457542
(2R)-2-(dibenzylamino)butanoic acid
CID 141083038
2-[methyl(propan-2-yl)amino]butanoic acid
CID 43808956
2,5-bis(diethylamino)hexanedioic acid
CID 175154471
2-[cyclobutylmethyl(ethyl)amino]butanoic acid
CID 107399547
2-[2-carboxyethyl-[3-(dimethylamino)propyl]amino]butanoic acid
CID 82330401
2-[methyl(phosphono)amino]butanoic acid
CID 175198290

Frequently Asked Questions

What is the IUPAC name of 2-[bis(sulfanylmethyl)amino]butanoic acid?
The IUPAC name of 2-[bis(sulfanylmethyl)amino]butanoic acid (CID 101497957) is 2-[bis(sulfanylmethyl)amino]butanoic acid.
What is the SMILES notation for 2-[bis(sulfanylmethyl)amino]butanoic acid?
The canonical SMILES for 2-[bis(sulfanylmethyl)amino]butanoic acid is CCC(C(=O)O)N(CS)CS.
What is the InChIKey of 2-[bis(sulfanylmethyl)amino]butanoic acid?
The InChIKey is RWEJMKKWFBFKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-2-5(6(8)9)7(3-10)4-11/h5,10-11H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-[bis(sulfanylmethyl)amino]butanoic acid?
2-[bis(sulfanylmethyl)amino]butanoic acid has a molecular weight of 195.31 g/mol, XLogP of 0.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(sulfanylmethyl)amino]butanoic acid is sourced from PubChem (CID 101497957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).