3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid

C18H32N2O6S2 — CID 166422341

IUPAC3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOCC1(C(=O)NCCSSCCC(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O6S2/c1-17(2,3)26-16(24)20-9-6-18(7-10-20,13-25-4)15(23)19-8-12-28-27-11-5-14(21)22/h5-13H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyREEWZKMKDIBATK-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.62
Rot. Bonds10

About 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422341) has the molecular formula C18H32N2O6S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422341
Molecular FormulaC18H32N2O6S2
Molecular Weight436.60 g/mol
Exact Mass436.17
IUPAC Name3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCOCC1(C(=O)NCCSSCCC(=O)O)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H32N2O6S2/c1-17(2,3)26-16(24)20-9-6-18(7-10-20,13-25-4)15(23)19-8-12-28-27-11-5-14(21)22/h5-13H2,1-4H3,(H,19,23)(H,21,22)
InChIKeyREEWZKMKDIBATK-UHFFFAOYSA-N
XLogP2.62
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid with MolForge

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Related Compounds

1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 4-[(4-amino-3,5-dichlorophenyl)carbamoyl]-4-(methoxymethyl)piperidine-1-carboxylate
CID 100623657
1-O-tert-butyl 4-O-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
1-O-tert-butyl 4-O-methyl 4-benzylpiperidine-1,4-dicarboxylate
CID 20664732
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257
3-[[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]acetyl]amino]propanoic acid
CID 166607119
1-O-tert-butyl 4-O-methyl 4-(2-oxopropoxy)piperidine-1,4-dicarboxylate
CID 121306018
4-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 21061045
tert-butyl 3-[(2-chloroacetyl)amino]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 175365858
tert-butyl 4-(methoxymethyl)-4-[(prop-2-enoylamino)methyl]piperidine-1-carboxylate
CID 146106031
benzene;tert-butyl 4-[1-(cyclopropylamino)ethyl]-4-(methoxymethyl)piperidine-1-carboxylate;ethane
CID 144903317
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 166422341) is 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid is COCC1(C(=O)NCCSSCCC(=O)O)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is REEWZKMKDIBATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O6S2/c1-17(2,3)26-16(24)20-9-6-18(7-10-20,13-25-4)15(23)19-8-12-28-27-11-5-14(21)22/h5-13H2,1-4H3,(H,19,23)(H,21,22).
What are the key properties of 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 436.60 g/mol, XLogP of 2.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(methoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).