(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid

C14H25NO6S — CID 87296053

IUPAC(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
SMILESCCC(CC)CS[C@@H](CNC(=O)O[C@@H](C)OC(C)=O)C(=O)O
InChIInChI=1S/C14H25NO6S/c1-5-11(6-2)8-22-12(13(17)18)7-15-14(19)21-10(4)20-9(3)16/h10-12H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t10-,12-/m0/s1
InChIKeyBRBXVQGTKBHNOM-JQWIXIFHSA-N
MW335.42 g/mol
LogP2.24
Rot. Bonds10

About (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid

(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid (PubChem CID 87296053) has the molecular formula C14H25NO6S and a molecular weight of 335.42 g/mol. Its IUPAC name is (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
PubChem CID87296053
Molecular FormulaC14H25NO6S
Molecular Weight335.42 g/mol
Exact Mass335.14
IUPAC Name(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
SMILESCCC(CC)CS[C@@H](CNC(=O)O[C@@H](C)OC(C)=O)C(=O)O
InChIInChI=1S/C14H25NO6S/c1-5-11(6-2)8-22-12(13(17)18)7-15-14(19)21-10(4)20-9(3)16/h10-12H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t10-,12-/m0/s1
InChIKeyBRBXVQGTKBHNOM-JQWIXIFHSA-N
XLogP2.24
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(3R,4R,5R)-3-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4,5-dimethylheptanoic acid
CID 53234512
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(2S,4S)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87294935
(2R,4R)-4-ethyl-6-methyl-2-[[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]heptanoic acid
CID 87295838

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid?
The IUPAC name of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid (CID 87296053) is (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid.
What is the SMILES notation for (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid?
The canonical SMILES for (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid is CCC(CC)CS[C@@H](CNC(=O)O[C@@H](C)OC(C)=O)C(=O)O.
What is the InChIKey of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid?
The InChIKey is BRBXVQGTKBHNOM-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H25NO6S/c1-5-11(6-2)8-22-12(13(17)18)7-15-14(19)21-10(4)20-9(3)16/h10-12H,5-8H2,1-4H3,(H,15,19)(H,17,18)/t10-,12-/m0/s1.
What are the key properties of (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid?
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid has a molecular weight of 335.42 g/mol, XLogP of 2.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 87296053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).