3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid

C15H25NO4S2 — CID 167922779

IUPAC3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C[C@@H]1CCC[C@H](C2CC2)O1
InChIInChI=1S/C15H25NO4S2/c17-14(16-7-9-22-21-8-6-15(18)19)10-12-2-1-3-13(20-12)11-4-5-11/h11-13H,1-10H2,(H,16,17)(H,18,19)/t12-,13+/m0/s1
InChIKeyBLTKAKZRXFIIIW-QWHCGFSZSA-N
MW347.50 g/mol
LogP2.70
Rot. Bonds10

About 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 167922779) has the molecular formula C15H25NO4S2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID167922779
Molecular FormulaC15H25NO4S2
Molecular Weight347.50 g/mol
Exact Mass347.12
IUPAC Name3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid
SMILESO=C(O)CCSSCCNC(=O)C[C@@H]1CCC[C@H](C2CC2)O1
InChIInChI=1S/C15H25NO4S2/c17-14(16-7-9-22-21-8-6-15(18)19)10-12-2-1-3-13(20-12)11-4-5-11/h11-13H,1-10H2,(H,16,17)(H,18,19)/t12-,13+/m0/s1
InChIKeyBLTKAKZRXFIIIW-QWHCGFSZSA-N
XLogP2.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[[2-(3,3-dimethyloxolan-2-yl)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166424964
4-[[2-(5-cyclopropyloxolan-2-yl)acetyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid
CID 166289999
3-[2-[[2-(3-fluoropropoxy)acetyl]amino]ethyldisulfanyl]propanoic acid
CID 166331088
3-[2-(spiro[3.5]nonane-7-carbonylamino)ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422489
4-[2-[[2-(oxolan-2-yl)acetyl]amino]ethyl]heptanoic acid
CID 65157479
3-[2-(prop-2-enoylamino)ethyldisulfanyl]propanoic acid
CID 86146383
2-[2-[3-(oxan-2-yl)propanoylamino]ethylsulfanyl]acetic acid
CID 119242572
3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
CID 43237289
3-[[2-(oxolan-2-ylmethoxy)acetyl]amino]propanoic acid
CID 115729941
1-[(2R,4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-2-yl]-4-methylpentan-2-one
CID 101480424
ethane;5-oxo-5-[2-(propyldisulfanyl)ethylamino]pentanoic acid
CID 144548033
3-[2-[(1-methoxycyclopentanecarbonyl)amino]ethyldisulfanyl]propanoic acid
CID 166422421

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid (CID 167922779) is 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid is O=C(O)CCSSCCNC(=O)C[C@@H]1CCC[C@H](C2CC2)O1.
What is the InChIKey of 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is BLTKAKZRXFIIIW-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H25NO4S2/c17-14(16-7-9-22-21-8-6-15(18)19)10-12-2-1-3-13(20-12)11-4-5-11/h11-13H,1-10H2,(H,16,17)(H,18,19)/t12-,13+/m0/s1.
What are the key properties of 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 347.50 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-[(2S,6R)-6-cyclopropyloxan-2-yl]acetyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167922779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).