tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate

C10H21NO3S — CID 107511557

IUPACtert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
SMILESCOCC(N)CSCC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO3S/c1-10(2,3)14-9(12)7-15-6-8(11)5-13-4/h8H,5-7,11H2,1-4H3
InChIKeyPCIHFIYZPRTFAO-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.03
Rot. Bonds6

About tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate

tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate (PubChem CID 107511557) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
PubChem CID107511557
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Nametert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate
SMILESCOCC(N)CSCC(=O)OC(C)(C)C
InChIInChI=1S/C10H21NO3S/c1-10(2,3)14-9(12)7-15-6-8(11)5-13-4/h8H,5-7,11H2,1-4H3
InChIKeyPCIHFIYZPRTFAO-UHFFFAOYSA-N
XLogP1.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl (2S)-2-amino-4-(methylsulfanyl)butanoate
CID 7010638
L-Methionine isopropyl ester
CID 14598398
Ethyl (2R)-2-amino-3-(ethylsulfanyl)propanoate
CID 480013
Propan-2-yl 2-amino-4-(methylsulfanyl)butanoate
CID 437594
d-Methionin-isopropylester
CID 14598399
S-Acetylcysteine ethylester
CID 9794122
Lanthionine diethyl ester hydrochloride
CID 129679207
Glycine 2-butylthioethyl ester
CID 129812535
Ethyl 2-(3-aminobutylsulfanyl)-2-fluoroacetate
CID 79366336
Ethyl 2-(2-aminobutylsulfanyl)-2-fluoroacetate
CID 79366596
Ethyl 2-amino-3-(3-fluoropropylsulfanyl)propanoate
CID 81106720
Tert-butyl 2-amino-4-(methylsulfanyl)butanoate
CID 4147647

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate?
The IUPAC name of tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate (CID 107511557) is tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate.
What is the SMILES notation for tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate?
The canonical SMILES for tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate is COCC(N)CSCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate?
The InChIKey is PCIHFIYZPRTFAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-10(2,3)14-9(12)7-15-6-8(11)5-13-4/h8H,5-7,11H2,1-4H3.
What are the key properties of tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate?
tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate has a molecular weight of 235.35 g/mol, XLogP of 1.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-3-methoxypropyl)sulfanylacetate is sourced from PubChem (CID 107511557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).