3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid

C17H28N4O5S2 — CID 166422553

IUPAC3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccn(C(C)(C)C(=O)NCCSSCCC(=O)O)n1
InChIInChI=1S/C17H28N4O5S2/c1-16(2,3)26-15(25)19-12-6-9-21(20-12)17(4,5)14(24)18-8-11-28-27-10-7-13(22)23/h6,9H,7-8,10-11H2,1-5H3,(H,18,24)(H,22,23)(H,19,20,25)
InChIKeyASLULSVKRVTYPC-UHFFFAOYSA-N
MW432.57 g/mol
LogP2.94
Rot. Bonds10

About 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 166422553) has the molecular formula C17H28N4O5S2 and a molecular weight of 432.57 g/mol. Its IUPAC name is 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID166422553
Molecular FormulaC17H28N4O5S2
Molecular Weight432.57 g/mol
Exact Mass432.15
IUPAC Name3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccn(C(C)(C)C(=O)NCCSSCCC(=O)O)n1
InChIInChI=1S/C17H28N4O5S2/c1-16(2,3)26-15(25)19-12-6-9-21(20-12)17(4,5)14(24)18-8-11-28-27-10-7-13(22)23/h6,9H,7-8,10-11H2,1-5H3,(H,18,24)(H,22,23)(H,19,20,25)
InChIKeyASLULSVKRVTYPC-UHFFFAOYSA-N
XLogP2.94
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid (CID 166422553) is 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid is CC(C)(C)OC(=O)Nc1ccn(C(C)(C)C(=O)NCCSSCCC(=O)O)n1.
What is the InChIKey of 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is ASLULSVKRVTYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5S2/c1-16(2,3)26-15(25)19-12-6-9-21(20-12)17(4,5)14(24)18-8-11-28-27-10-7-13(22)23/h6,9H,7-8,10-11H2,1-5H3,(H,18,24)(H,22,23)(H,19,20,25).
What are the key properties of 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 432.57 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-methyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]propanoyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 166422553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).