3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid

C16H26N2O5S2 — CID 166424929

IUPAC3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C=CCCC1C(=O)NCCSSCCC(=O)O
InChIInChI=1S/C16H26N2O5S2/c1-16(2,3)23-15(22)18-9-5-4-6-12(18)14(21)17-8-11-25-24-10-7-13(19)20/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeySDGIKHPPRVSBGH-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.87
Rot. Bonds8

About 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166424929) has the molecular formula C16H26N2O5S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166424929
Molecular FormulaC16H26N2O5S2
Molecular Weight390.53 g/mol
Exact Mass390.13
IUPAC Name3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)N1C=CCCC1C(=O)NCCSSCCC(=O)O
InChIInChI=1S/C16H26N2O5S2/c1-16(2,3)23-15(22)18-9-5-4-6-12(18)14(21)17-8-11-25-24-10-7-13(19)20/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,17,21)(H,19,20)
InChIKeySDGIKHPPRVSBGH-UHFFFAOYSA-N
XLogP2.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl 2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 66545572
tert-butyl (2S)-2-(hydroxymethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 167528401
2-O-benzyl 1-O-tert-butyl 3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 141152597
3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166422341
tert-butyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 134842895
tert-butyl 2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 118329389
ditert-butyl 2,3-dihydropyrrole-1,2-dicarboxylate
CID 76804679
ditert-butyl (2S)-2,3-dihydropyrrole-1,2-dicarboxylate
CID 11173242
tert-butyl (2S)-2-acetyl-2,3-dihydropyrrole-1-carboxylate
CID 171048922
3-[2-[[(3R)-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethyldisulfanyl]propanoic acid
CID 166331091
tert-butyl (2R)-2-(2-benzylsulfanylethylcarbamoyl)pyrrolidine-1-carboxylate
CID 39964873
3-[2-[[2,4-bis(trifluoromethyl)cyclohexanecarbonyl]amino]ethyldisulfanyl]propanoic acid
CID 166424912

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166424929) is 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)OC(=O)N1C=CCCC1C(=O)NCCSSCCC(=O)O.
What is the InChIKey of 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is SDGIKHPPRVSBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O5S2/c1-16(2,3)23-15(22)18-9-5-4-6-12(18)14(21)17-8-11-25-24-10-7-13(19)20/h5,9,12H,4,6-8,10-11H2,1-3H3,(H,17,21)(H,19,20).
What are the key properties of 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 390.53 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-pyridine-2-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166424929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).