4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid

C18H33N3O5S2 — CID 88545487

IUPAC4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)COC(=O)NC(CSSC(C)(C)C)C(=O)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C18H33N3O5S2/c1-12(2)10-26-16(23)20-14(11-27-28-18(3,4)5)15(22)19-13-6-8-21(9-7-13)17(24)25/h12-14H,6-11H2,1-5H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyNLCYUOHWDFDOPS-UHFFFAOYSA-N
MW435.61 g/mol
LogP3.18
Rot. Bonds8

About 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid

4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid (PubChem CID 88545487) has the molecular formula C18H33N3O5S2 and a molecular weight of 435.61 g/mol. Its IUPAC name is 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
PubChem CID88545487
Molecular FormulaC18H33N3O5S2
Molecular Weight435.61 g/mol
Exact Mass435.19
IUPAC Name4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid
SMILESCC(C)COC(=O)NC(CSSC(C)(C)C)C(=O)NC1CCN(C(=O)O)CC1
InChIInChI=1S/C18H33N3O5S2/c1-12(2)10-26-16(23)20-14(11-27-28-18(3,4)5)15(22)19-13-6-8-21(9-7-13)17(24)25/h12-14H,6-11H2,1-5H3,(H,19,22)(H,20,23)(H,24,25)
InChIKeyNLCYUOHWDFDOPS-UHFFFAOYSA-N
XLogP3.18
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.61
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl N-[1-(2-methylpropanoyl)piperidin-4-yl]carbamate
CID 108567264
2-methylpropyl N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-4-sulfanylidenebut-3-en-2-yl]carbamate
CID 123457644
2-methylpropyl N-(1-propanoylpiperidin-4-yl)carbamate
CID 108566379
2-methylpropyl 4-(propanoylamino)piperidine-1-carboxylate
CID 108562132
2-methylpropyl 4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]azepane-1-carboxylate
CID 69476990
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
2-methylpropyl 4-(3-methylbutanoylamino)piperidine-1-carboxylate
CID 108559419
N-[3-(tert-butyldisulfanyl)-1-(cyanomethylamino)-1-oxopropan-2-yl]morpholine-4-carboxamide
CID 18381704
2-methylpropyl 4-(cyclopropylamino)piperidine-1-carboxylate
CID 69398316
2-methylpropyl N-[1-(2-phenoxyacetyl)piperidin-4-yl]carbamate
CID 108566230
2-methylpropyl 4-[(4-phenylbenzoyl)amino]piperidine-1-carboxylate
CID 108559390
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid (CID 88545487) is 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid is CC(C)COC(=O)NC(CSSC(C)(C)C)C(=O)NC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid?
The InChIKey is NLCYUOHWDFDOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O5S2/c1-12(2)10-26-16(23)20-14(11-27-28-18(3,4)5)15(22)19-13-6-8-21(9-7-13)17(24)25/h12-14H,6-11H2,1-5H3,(H,19,22)(H,20,23)(H,24,25).
What are the key properties of 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid?
4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid has a molecular weight of 435.61 g/mol, XLogP of 3.18, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(tert-butyldisulfanyl)-2-(2-methylpropoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 88545487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).