2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate

C11H23NO3S — CID 104909740

IUPAC2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCCOC(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-11(2,3)15-7-6-14-10(13)9(12)5-8-16-4/h9H,5-8,12H2,1-4H3/t9-/m1/s1
InChIKeyFKYDOBALZXHSPN-SECBINFHSA-N
MW249.38 g/mol
LogP1.43
Rot. Bonds7

About 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate

2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate (PubChem CID 104909740) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
PubChem CID104909740
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCCOC(C)(C)C
InChIInChI=1S/C11H23NO3S/c1-11(2,3)15-7-6-14-10(13)9(12)5-8-16-4/h9H,5-8,12H2,1-4H3/t9-/m1/s1
InChIKeyFKYDOBALZXHSPN-SECBINFHSA-N
XLogP1.43
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(2S)-2-amino-4-methylsulfanylbutanoyl]oxyethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87587712
2-[2-(2-methoxyethoxy)ethoxy]ethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 87305409
(3-methoxy-3-methylbutyl) (2R)-2-amino-4-methylsulfanylbutanoate
CID 106666200
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
butyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139951109
4-methylpentyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61302105
tetradecyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 139632808
2-(diethylamino)ethyl (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 175942177
amino (2S)-2-amino-4-methylsulfanylbutanoate;hydrochloride
CID 141292126
methyl 2-amino-4-methylsulfanylbutanoate chloride
CID 170923229
iodo (2S)-2-amino-4-methylsulfanylbutanoate
CID 18444120
prop-2-enyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 86346309

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate (CID 104909740) is 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate is CSCC[C@@H](N)C(=O)OCCOC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is FKYDOBALZXHSPN-SECBINFHSA-N. The full InChI is InChI=1S/C11H23NO3S/c1-11(2,3)15-7-6-14-10(13)9(12)5-8-16-4/h9H,5-8,12H2,1-4H3/t9-/m1/s1.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate?
2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 249.38 g/mol, XLogP of 1.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]ethyl (2R)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 104909740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).