ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate

C12H27NO3S — CID 145330835

IUPACethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
SMILESCC.CC.CCOC(=O)[C@H](CS)NC(=O)CC
InChIInChI=1S/C8H15NO3S.2C2H6/c1-3-7(10)9-6(5-13)8(11)12-4-2;2*1-2/h6,13H,3-5H2,1-2H3,(H,9,10);2*1-2H3/t6-;;/m0../s1
InChIKeySOKWGZXOICOXHV-ILKKLZGPSA-N
MW265.42 g/mol
LogP2.43
Rot. Bonds5

About ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate

ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate (PubChem CID 145330835) has the molecular formula C12H27NO3S and a molecular weight of 265.42 g/mol. Its IUPAC name is ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
PubChem CID145330835
Molecular FormulaC12H27NO3S
Molecular Weight265.42 g/mol
Exact Mass265.17
IUPAC Nameethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate
SMILESCC.CC.CCOC(=O)[C@H](CS)NC(=O)CC
InChIInChI=1S/C8H15NO3S.2C2H6/c1-3-7(10)9-6(5-13)8(11)12-4-2;2*1-2/h6,13H,3-5H2,1-2H3,(H,9,10);2*1-2H3/t6-;;/m0../s1
InChIKeySOKWGZXOICOXHV-ILKKLZGPSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-3-sulfanyl-2-[[2-(2-sulfanylethylamino)acetyl]amino]propanoate
CID 87759744
ethyl (2R)-2-[2-[[(2R)-1-ethoxy-1-oxo-3-sulfanylpropan-2-yl]amino]ethylamino]-3-sulfanylpropanoate;technetium-99
CID 23650814
ethyl (2S)-2-(methylamino)-3-sulfanylpropanoate;hydrochloride
CID 87974217
ethyl (2R)-2-(hydroxymethylamino)-3-sulfanylpropanoate
CID 54495690
ethyl 2-[[6-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]-4-oxopyran-2-carbonyl]amino]-3-sulfanylpropanoate
CID 58451999
ethyl 2-[[4-[4-[(1-ethoxy-1-oxo-3-sulfanylpropan-2-yl)carbamoyl]phenyl]benzoyl]amino]-3-sulfanylpropanoate
CID 58451974
ethyl (2R)-2-[[2-(3-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19516858
ethyl (2R)-2-[[2-(4-chloro-5-methylpyrazol-1-yl)acetyl]amino]-3-sulfanylpropanoate
CID 19520618
ethyl (2R)-2-(phenylmethoxycarbonylamino)-3-sulfanylpropanoate
CID 7068918
ethyl (2R)-3-(4-aminophenyl)-2-(propanoylamino)propanoate
CID 154677525
ethyl 2-[(2-chloroacetyl)amino]pentanoate
CID 176548507
octyl 2-acetamido-3-sulfanylpropanoate
CID 75292998

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate?
The IUPAC name of ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate (CID 145330835) is ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate.
What is the SMILES notation for ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate?
The canonical SMILES for ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate is CC.CC.CCOC(=O)[C@H](CS)NC(=O)CC.
What is the InChIKey of ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate?
The InChIKey is SOKWGZXOICOXHV-ILKKLZGPSA-N. The full InChI is InChI=1S/C8H15NO3S.2C2H6/c1-3-7(10)9-6(5-13)8(11)12-4-2;2*1-2/h6,13H,3-5H2,1-2H3,(H,9,10);2*1-2H3/t6-;;/m0../s1.
What are the key properties of ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate?
ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate has a molecular weight of 265.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (2R)-2-(propanoylamino)-3-sulfanylpropanoate is sourced from PubChem (CID 145330835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).