methyl 2-amino-3-tert-butylsulfanylpropanoate

C8H17NO2S — CID 23079585

IUPACmethyl 2-amino-3-tert-butylsulfanylpropanoate
SMILESCOC(=O)C(N)CSC(C)(C)C
InChIInChI=1S/C8H17NO2S/c1-8(2,3)12-5-6(9)7(10)11-4/h6H,5,9H2,1-4H3
InChIKeyKSZSAHPPDJMTON-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.02
Rot. Bonds3

About methyl 2-amino-3-tert-butylsulfanylpropanoate

methyl 2-amino-3-tert-butylsulfanylpropanoate (PubChem CID 23079585) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is methyl 2-amino-3-tert-butylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-tert-butylsulfanylpropanoate
PubChem CID23079585
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Namemethyl 2-amino-3-tert-butylsulfanylpropanoate
SMILESCOC(=O)C(N)CSC(C)(C)C
InChIInChI=1S/C8H17NO2S/c1-8(2,3)12-5-6(9)7(10)11-4/h6H,5,9H2,1-4H3
InChIKeyKSZSAHPPDJMTON-UHFFFAOYSA-N
XLogP1.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
CID 79354851
methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl 2-amino-3-hydroxypropanoate;hydrochloride
CID 517373
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
2-[(2-amino-3-tert-butylsulfanylpropanoyl)amino]-3-hydroxybutanamide
CID 3259172
methyl (2S)-2-[[(2S)-3-tert-butylsulfanyl-2-hydroxypropanoyl]amino]-3-methylbutanoate
CID 102063562
methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
CID 11127699
diethyl 2-(tert-butylsulfanylmethyl)propanedioate
CID 57141018
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-tert-butylsulfanylpropanoate?
The IUPAC name of methyl 2-amino-3-tert-butylsulfanylpropanoate (CID 23079585) is methyl 2-amino-3-tert-butylsulfanylpropanoate.
What is the SMILES notation for methyl 2-amino-3-tert-butylsulfanylpropanoate?
The canonical SMILES for methyl 2-amino-3-tert-butylsulfanylpropanoate is COC(=O)C(N)CSC(C)(C)C.
What is the InChIKey of methyl 2-amino-3-tert-butylsulfanylpropanoate?
The InChIKey is KSZSAHPPDJMTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-8(2,3)12-5-6(9)7(10)11-4/h6H,5,9H2,1-4H3.
What are the key properties of methyl 2-amino-3-tert-butylsulfanylpropanoate?
methyl 2-amino-3-tert-butylsulfanylpropanoate has a molecular weight of 191.30 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-tert-butylsulfanylpropanoate is sourced from PubChem (CID 23079585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).