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

C13H23NO6S — CID 87295207

IUPAC(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@H](SC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-6-10(15)19-8(2)20-12(18)14-7-9(11(16)17)21-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyGIZRABWPUWAJBI-IUCAKERBSA-N
MW321.40 g/mol
LogP2.00
Rot. Bonds7

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

(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid (PubChem CID 87295207) has the molecular formula C13H23NO6S and a molecular weight of 321.40 g/mol. Its IUPAC name is (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
PubChem CID87295207
Molecular FormulaC13H23NO6S
Molecular Weight321.40 g/mol
Exact Mass321.12
IUPAC Name(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NC[C@H](SC(C)(C)C)C(=O)O
InChIInChI=1S/C13H23NO6S/c1-6-10(15)19-8(2)20-12(18)14-7-9(11(16)17)21-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1
InChIKeyGIZRABWPUWAJBI-IUCAKERBSA-N
XLogP2.00
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 52.00
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)-2-(2-ethylbutylsulfanyl)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87296223
(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
(2S,4R)-4-ethyl-6-methyl-2-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]heptanoic acid
CID 87295450
(2S)-3-[[(1S)-1-acetyloxyethoxy]carbonylamino]-2-(2-ethylbutylsulfanyl)propanoic acid
CID 87296053
(3S,5R)-5-methyl-3-[[[(1R)-1-propanoyloxyethoxy]carbonylamino]methyl]octanoic acid
CID 53234670
(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
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298
2-methylpropylcarbamoyl propanoate
CID 91372845
methane;1-propanoyloxyethyl 2-methylpropanoate
CID 161244899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The IUPAC name of (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid (CID 87295207) is (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The canonical SMILES for (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid is CCC(=O)O[C@H](C)OC(=O)NC[C@H](SC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
The InChIKey is GIZRABWPUWAJBI-IUCAKERBSA-N. The full InChI is InChI=1S/C13H23NO6S/c1-6-10(15)19-8(2)20-12(18)14-7-9(11(16)17)21-13(3,4)5/h8-9H,6-7H2,1-5H3,(H,14,18)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid?
(2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid has a molecular weight of 321.40 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid is sourced from PubChem (CID 87295207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).