methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate

C9H19NO3S — CID 79354851

IUPACmethyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
SMILESCOC(=O)C(N)CSCCC(C)(C)O
InChIInChI=1S/C9H19NO3S/c1-9(2,12)4-5-14-6-7(10)8(11)13-3/h7,12H,4-6,10H2,1-3H3
InChIKeyPRNYJQDTFHZABH-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.38
Rot. Bonds6

About methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate

methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate (PubChem CID 79354851) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
PubChem CID79354851
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Namemethyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate
SMILESCOC(=O)C(N)CSCCC(C)(C)O
InChIInChI=1S/C9H19NO3S/c1-9(2,12)4-5-14-6-7(10)8(11)13-3/h7,12H,4-6,10H2,1-3H3
InChIKeyPRNYJQDTFHZABH-UHFFFAOYSA-N
XLogP0.38
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-amino-3-(2-hydroxyethylsulfanyl)propanoate
CID 12858851
methyl 2-amino-3-(5-cyano-5-methylhexyl)sulfanylpropanoate
CID 106710677
methyl 2-amino-3-(2-methylsulfonylethylsulfanyl)propanoate
CID 63659774
methyl 2-amino-3-tert-butylsulfanylpropanoate
CID 23079585
methyl 2-amino-3-[(2-amino-3-methoxy-3-oxopropyl)disulfanyl]propanoate
CID 14043
(2R)-2-amino-3-(3,3-dimethylbutylsulfanyl)propanoic acid
CID 61147258
methyl (2R)-2-amino-3-methylsulfanylpropanoate;hydrochloride
CID 2763147
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
(2R)-2-amino-3-[3-(3-methoxy-2-methylbut-3-enoxy)-3-methylbutyl]sulfanylpropanoic acid
CID 143085797
methyl (2S)-2-amino-3-hydroxypropanoate
CID 2723731
methyl 2-amino-5,5-dimethyl-4-oxohexanoate;hydrochloride
CID 105481491
methyl (2S)-2-amino-3-methoxypropanoate
CID 11182627

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate?
The IUPAC name of methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate (CID 79354851) is methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate is COC(=O)C(N)CSCCC(C)(C)O.
What is the InChIKey of methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate?
The InChIKey is PRNYJQDTFHZABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,12)4-5-14-6-7(10)8(11)13-3/h7,12H,4-6,10H2,1-3H3.
What are the key properties of methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate?
methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate has a molecular weight of 221.32 g/mol, XLogP of 0.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-hydroxy-3-methylbutyl)sulfanylpropanoate is sourced from PubChem (CID 79354851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).