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

C15H27NO6S — CID 87296223

IUPAC(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@H](SCC(CC)CC)C(=O)O
InChIInChI=1S/C15H27NO6S/c1-5-11(6-2)9-23-12(14(18)19)8-16-15(20)22-10(4)21-13(17)7-3/h10-12H,5-9H2,1-4H3,(H,16,20)(H,18,19)/t10-,12-/m0/s1
InChIKeyIUZQVOCJPRQUQR-JQWIXIFHSA-N
MW349.45 g/mol
LogP2.63
Rot. Bonds11

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

(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid (PubChem CID 87296223) has the molecular formula C15H27NO6S and a molecular weight of 349.45 g/mol. Its IUPAC name is (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
PubChem CID87296223
Molecular FormulaC15H27NO6S
Molecular Weight349.45 g/mol
Exact Mass349.16
IUPAC Name(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@H](SCC(CC)CC)C(=O)O
InChIInChI=1S/C15H27NO6S/c1-5-11(6-2)9-23-12(14(18)19)8-16-15(20)22-10(4)21-13(17)7-3/h10-12H,5-9H2,1-4H3,(H,16,20)(H,18,19)/t10-,12-/m0/s1
InChIKeyIUZQVOCJPRQUQR-JQWIXIFHSA-N
XLogP2.63
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 52.63
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-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295419
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(2S)-2-(3-chlorophenyl)sulfanyl-3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 67172611
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(2S)-3-[[(1S)-2-methyl-1-(2-methylpropanoyloxy)propoxy]carbonylamino]-2-pentylsulfanylpropanoic acid
CID 87295688
(4S)-8-methyl-4-[3-[[(1R)-1-propanoyloxyethoxy]carbonylamino]propyl]nonanoic acid
CID 87295026
(4S)-6-methyl-4-[3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propyl]heptanoic acid
CID 87295275
(4R)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-4-ethylheptanoic acid
CID 87295357
(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)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The IUPAC name of (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid (CID 87296223) is (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid is CCC(=O)O[C@H](C)OC(=O)NC[C@H](SCC(CC)CC)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The InChIKey is IUZQVOCJPRQUQR-JQWIXIFHSA-N. The full InChI is InChI=1S/C15H27NO6S/c1-5-11(6-2)9-23-12(14(18)19)8-16-15(20)22-10(4)21-13(17)7-3/h10-12H,5-9H2,1-4H3,(H,16,20)(H,18,19)/t10-,12-/m0/s1.
What are the key properties of (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
(2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid has a molecular weight of 349.45 g/mol, XLogP of 2.63, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 87296223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).