butyl (2R)-2-amino-4-sulfanylbutanoate

C8H17NO2S — CID 87067700

IUPACbutyl (2R)-2-amino-4-sulfanylbutanoate
SMILESCCCCOC(=O)[C@H](N)CCS
InChIInChI=1S/C8H17NO2S/c1-2-3-5-11-8(10)7(9)4-6-12/h7,12H,2-6,9H2,1H3/t7-/m1/s1
InChIKeyXBYKGBJIBJQSJP-SSDOTTSWSA-N
MW191.30 g/mol
LogP0.98
Rot. Bonds6

About butyl (2R)-2-amino-4-sulfanylbutanoate

butyl (2R)-2-amino-4-sulfanylbutanoate (PubChem CID 87067700) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is butyl (2R)-2-amino-4-sulfanylbutanoate.

Molecular Properties

Compound Namebutyl (2R)-2-amino-4-sulfanylbutanoate
PubChem CID87067700
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Namebutyl (2R)-2-amino-4-sulfanylbutanoate
SMILESCCCCOC(=O)[C@H](N)CCS
InChIInChI=1S/C8H17NO2S/c1-2-3-5-11-8(10)7(9)4-6-12/h7,12H,2-6,9H2,1H3/t7-/m1/s1
InChIKeyXBYKGBJIBJQSJP-SSDOTTSWSA-N
XLogP0.98
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-2-amino-4-[[(3S)-3-amino-4-butoxy-4-oxobutyl]disulfanyl]butanoate
CID 10429890
dibutyl (2S)-2-aminopentanedioate;hydrochloride
CID 13126106
hexadecyl (2S)-2-aminohexanoate
CID 10808138
heptyl (2R)-2-aminopentanoate
CID 107565724
heptyl 2-aminopentanoate
CID 61302463
dodecyl 2-aminododecanoate
CID 175586127
3-amino-4-butoxy-4-oxobutane-1-sulfonic acid
CID 6426990
butyl 2,7-diaminoheptanoate;hydrochloride
CID 87990912
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
dihexyl (2R)-2-aminopentanedioate
CID 87498981
hexyl 2-amino-4-methoxybutanoate
CID 62478651

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-2-amino-4-sulfanylbutanoate?
The IUPAC name of butyl (2R)-2-amino-4-sulfanylbutanoate (CID 87067700) is butyl (2R)-2-amino-4-sulfanylbutanoate.
What is the SMILES notation for butyl (2R)-2-amino-4-sulfanylbutanoate?
The canonical SMILES for butyl (2R)-2-amino-4-sulfanylbutanoate is CCCCOC(=O)[C@H](N)CCS.
What is the InChIKey of butyl (2R)-2-amino-4-sulfanylbutanoate?
The InChIKey is XBYKGBJIBJQSJP-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-2-3-5-11-8(10)7(9)4-6-12/h7,12H,2-6,9H2,1H3/t7-/m1/s1.
What are the key properties of butyl (2R)-2-amino-4-sulfanylbutanoate?
butyl (2R)-2-amino-4-sulfanylbutanoate has a molecular weight of 191.30 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-2-amino-4-sulfanylbutanoate is sourced from PubChem (CID 87067700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).