(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid

C8H15NO2S — CID 107773580

IUPAC(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCC1CCC1)C(=O)O
InChIInChI=1S/C8H15NO2S/c9-7(8(10)11)5-12-4-6-2-1-3-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m1/s1
InChIKeySFSRBQCFBGAIQN-SSDOTTSWSA-N
MW189.28 g/mol
LogP0.93
Rot. Bonds5

About (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid

(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid (PubChem CID 107773580) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
PubChem CID107773580
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid
SMILESN[C@H](CSCC1CCC1)C(=O)O
InChIInChI=1S/C8H15NO2S/c9-7(8(10)11)5-12-4-6-2-1-3-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m1/s1
InChIKeySFSRBQCFBGAIQN-SSDOTTSWSA-N
XLogP0.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-amino-3-[[(2S,5R)-5-[[(2R)-2-amino-2-carboxyethyl]sulfanylmethyl]oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169303
(2R)-2-amino-3-(diaziridin-3-ylmethylsulfanyl)propanoic acid
CID 154662210
2-(cyclopentylmethylsulfanylmethyl)-3,3,3-trifluoropropanoic acid
CID 80997496
(2R)-2-amino-3-[[(2S,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169315
(2R)-2-amino-3-[[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methylsulfanyl]propanoic acid
CID 118169300
2-amino-3-cyclopropylpropanoic acid
CID 519178
(2R)-2-acetamido-3-(cyclopentylmethylsulfanyl)propanoic acid
CID 107774767
(2R)-2-amino-3-(3-ethylcyclohexyl)propanoic acid
CID 167112853
(2S)-2-amino-3-(3-ethylcyclohexyl)propanoic acid
CID 167126196
2-amino-3-(3-nitrosocyclohexyl)propanoic acid
CID 170636643
2-amino-3-[2-(cyclopentylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43176432
2-amino-3-cyclobutylpropanamide
CID 65458295

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid (CID 107773580) is (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid is N[C@H](CSCC1CCC1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid?
The InChIKey is SFSRBQCFBGAIQN-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H15NO2S/c9-7(8(10)11)5-12-4-6-2-1-3-6/h6-7H,1-5,9H2,(H,10,11)/t7-/m1/s1.
What are the key properties of (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid?
(2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid has a molecular weight of 189.28 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(cyclobutylmethylsulfanyl)propanoic acid is sourced from PubChem (CID 107773580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).