(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid

C12H21NO6S — CID 87295419

IUPAC(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NCC(SC(C)C)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-5-10(14)18-8(4)19-12(17)13-6-9(11(15)16)20-7(2)3/h7-9H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8-,9?/m0/s1
InChIKeyADANWBOZLVYILT-IENPIDJESA-N
MW307.37 g/mol
LogP1.61
Rot. Bonds8

About (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid

(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid (PubChem CID 87295419) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
PubChem CID87295419
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
SMILESCCC(=O)O[C@H](C)OC(=O)NCC(SC(C)C)C(=O)O
InChIInChI=1S/C12H21NO6S/c1-5-10(14)18-8(4)19-12(17)13-6-9(11(15)16)20-7(2)3/h7-9H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8-,9?/m0/s1
InChIKeyADANWBOZLVYILT-IENPIDJESA-N
XLogP1.61
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.61
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)-2-tert-butylsulfanyl-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]propanoic acid
CID 87295207
(2S)-3-[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid
CID 87295388
(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,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
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-pentan-3-ylsulfanylpropanoic acid
CID 87295298
2-methoxy-3-(propan-2-yloxycarbonylamino)propanoic acid
CID 106108243
butan-2-yl propanoate;sulfur dioxide
CID 159892772
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
The IUPAC name of (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid (CID 87295419) is (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
The canonical SMILES for (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid is CCC(=O)O[C@H](C)OC(=O)NCC(SC(C)C)C(=O)O.
What is the InChIKey of (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
The InChIKey is ADANWBOZLVYILT-IENPIDJESA-N. The full InChI is InChI=1S/C12H21NO6S/c1-5-10(14)18-8(4)19-12(17)13-6-9(11(15)16)20-7(2)3/h7-9H,5-6H2,1-4H3,(H,13,17)(H,15,16)/t8-,9?/m0/s1.
What are the key properties of (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid?
(2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid has a molecular weight of 307.37 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[(1S)-1-propanoyloxyethoxy]carbonylamino]-2-propan-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 87295419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).