3-(2-amino-2-methylpropyl)sulfanylbutanoic acid

C8H17NO2S — CID 66229438

IUPAC3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(C)(C)N
InChIInChI=1S/C8H17NO2S/c1-6(4-7(10)11)12-5-8(2,3)9/h6H,4-5,9H2,1-3H3,(H,10,11)
InChIKeyMLRLCVKVDGFDCN-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.32
Rot. Bonds5

About 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid

3-(2-amino-2-methylpropyl)sulfanylbutanoic acid (PubChem CID 66229438) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
PubChem CID66229438
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
SMILESCC(CC(=O)O)SCC(C)(C)N
InChIInChI=1S/C8H17NO2S/c1-6(4-7(10)11)12-5-8(2,3)9/h6H,4-5,9H2,1-3H3,(H,10,11)
InChIKeyMLRLCVKVDGFDCN-UHFFFAOYSA-N
XLogP1.32
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-carboxypropan-2-ylsulfanyl)-2,2-dimethylpropanoic acid
CID 79630328
2-(2-amino-2-methylpropyl)sulfanyl-3-methylbutanoic acid
CID 66230141
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
2-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66228973
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]butanoic acid
CID 130639379
3-(4-methoxy-4-oxobutan-2-yl)sulfanyl-2,2-dimethylpropanoic acid
CID 79628875
2-(2-amino-2-methylpropyl)sulfanyl-2-phenylacetic acid
CID 66228037
3-[3-(methylamino)-3-oxopropyl]sulfanylbutanoic acid
CID 66139179
ethyl 2-(2-amino-2-methylpropyl)sulfanylbutanoate
CID 66230144
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid?
The IUPAC name of 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid (CID 66229438) is 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid.
What is the SMILES notation for 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid?
The canonical SMILES for 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid is CC(CC(=O)O)SCC(C)(C)N.
What is the InChIKey of 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid?
The InChIKey is MLRLCVKVDGFDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-6(4-7(10)11)12-5-8(2,3)9/h6H,4-5,9H2,1-3H3,(H,10,11).
What are the key properties of 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid?
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-methylpropyl)sulfanylbutanoic acid is sourced from PubChem (CID 66229438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).