(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid

C13H23NO6S — CID 87295388

IUPAC(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
SMILESCC(C)SC(CNC(=O)O[C@H](C)OC(=O)C(C)C)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-7(2)12(17)19-9(5)20-13(18)14-6-10(11(15)16)21-8(3)4/h7-10H,6H2,1-5H3,(H,14,18)(H,15,16)/t9-,10?/m1/s1
InChIKeyGHKHRSQZOAQIEY-YHMJZVADSA-N
MW321.40 g/mol
LogP1.85
Rot. Bonds8

About (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid

(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid (PubChem CID 87295388) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
PubChem CID87295388
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
SMILESCC(C)SC(CNC(=O)O[C@H](C)OC(=O)C(C)C)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-7(2)12(17)19-9(5)20-13(18)14-6-10(11(15)16)21-8(3)4/h7-10H,6H2,1-5H3,(H,14,18)(H,15,16)/t9-,10?/m1/s1
InChIKeyGHKHRSQZOAQIEY-YHMJZVADSA-N
XLogP1.85
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
(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
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
(3R)-3-(4-chlorophenyl)-4-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662602
(3R)-3-(4-chlorophenyl)-4-[[(1S)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]butanoic acid
CID 66662741
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid (CID 87295388) is (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid is CC(C)SC(CNC(=O)O[C@H](C)OC(=O)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
The InChIKey is GHKHRSQZOAQIEY-YHMJZVADSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-7(2)12(17)19-9(5)20-13(18)14-6-10(11(15)16)21-8(3)4/h7-10H,6H2,1-5H3,(H,14,18)(H,15,16)/t9-,10?/m1/s1.
What are the key properties of (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid has a molecular weight of 321.40 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 87295388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).