2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one

C13H26N2O4S2 — CID 162171819

IUPAC2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one
SMILESCC(=O)[C@@H](N)CS.CCC(=O)OCCSC[C@H](N)C(C)=O
InChIInChI=1S/C9H17NO3S.C4H9NOS/c1-3-9(12)13-4-5-14-6-8(10)7(2)11;1-3(6)4(5)2-7/h8H,3-6,10H2,1-2H3;4,7H,2,5H2,1H3/t8-;4-/m00/s1
InChIKeyZNWXDRZPUISPHT-IPIKRLCPSA-N
MW338.50 g/mol
LogP0.42
Rot. Bonds9

About 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one

2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one (PubChem CID 162171819) has the molecular formula C13H26N2O4S2 and a molecular weight of 338.50 g/mol. Its IUPAC name is 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one
PubChem CID162171819
Molecular FormulaC13H26N2O4S2
Molecular Weight338.50 g/mol
Exact Mass338.13
IUPAC Name2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one
SMILESCC(=O)[C@@H](N)CS.CCC(=O)OCCSC[C@H](N)C(C)=O
InChIInChI=1S/C9H17NO3S.C4H9NOS/c1-3-9(12)13-4-5-14-6-8(10)7(2)11;1-3(6)4(5)2-7/h8H,3-6,10H2,1-2H3;4,7H,2,5H2,1H3/t8-;4-/m00/s1
InChIKeyZNWXDRZPUISPHT-IPIKRLCPSA-N
XLogP0.42
TPSA112.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate
CID 159660761
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
2-amino-3-[(2S)-2-amino-3-oxobutyl]sulfanylpropanoic acid
CID 59034309
2-amino-3-(2-amino-3-oxobutyl)sulfanylpropanoic acid
CID 21345005
(2S)-2-amino-3-(2-propoxyethylsulfanyl)propanoic acid
CID 107773252
(3R)-3-aminopentan-2-one;(3R)-3-amino-4-sulfanylbutan-2-one;methyl (2S)-2-amino-3-sulfanylpropanoate
CID 160601879
(2R)-2-amino-3-(2-butoxyethylsulfanyl)propanoic acid
CID 61149860
(2R)-2-amino-3-[2-[2-(2-butoxyethoxy)ethoxy]ethylsulfanyl]propanoic acid
CID 104563565
3-amino-4-methylsulfanylbutan-2-one
CID 20644498
2-(2-propanoyloxyethyldisulfanyl)ethyl 3-methylbutanoate
CID 158543968
(2S)-2-amino-1-sulfanylpentan-3-one
CID 71474608
2-amino-1-sulfanylpentan-3-one
CID 59888433

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one?
The IUPAC name of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one (CID 162171819) is 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one.
What is the SMILES notation for 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one?
The canonical SMILES for 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one is CC(=O)[C@@H](N)CS.CCC(=O)OCCSC[C@H](N)C(C)=O.
What is the InChIKey of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one?
The InChIKey is ZNWXDRZPUISPHT-IPIKRLCPSA-N. The full InChI is InChI=1S/C9H17NO3S.C4H9NOS/c1-3-9(12)13-4-5-14-6-8(10)7(2)11;1-3(6)4(5)2-7/h8H,3-6,10H2,1-2H3;4,7H,2,5H2,1H3/t8-;4-/m00/s1.
What are the key properties of 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one?
2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one has a molecular weight of 338.50 g/mol, XLogP of 0.42, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-amino-3-oxobutyl]sulfanylethyl propanoate;(3R)-3-amino-4-sulfanylbutan-2-one is sourced from PubChem (CID 162171819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).