4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid

C16H23NO4S2 — CID 176905106

IUPAC4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CSSCCCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S2/c1-16(2,3)21-15(20)17-13-8-6-12(7-9-13)11-23-22-10-4-5-14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLMFFLMMCRABQFV-UHFFFAOYSA-N
MW357.50 g/mol
LogP4.78
Rot. Bonds8

About 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid

4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid (PubChem CID 176905106) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
PubChem CID176905106
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Name4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(CSSCCCC(=O)O)cc1
InChIInChI=1S/C16H23NO4S2/c1-16(2,3)21-15(20)17-13-8-6-12(7-9-13)11-23-22-10-4-5-14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyLMFFLMMCRABQFV-UHFFFAOYSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 54.78
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'}

Analyze 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid with MolForge

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Related Compounds

3-[methyl-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]amino]propanoic acid
CID 170914560
6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-3-oxohexanoic acid
CID 70436873
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
CID 175451215
6-[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]sulfanylacetyl]amino]hexanoic acid
CID 69390099
tert-butyl N-[4-(2,2-difluoroethyl)phenyl]carbamate
CID 122648326
tert-butyl N-[4-[(2-phenylacetyl)amino]phenyl]carbamate
CID 54013674
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[4-[4-[4-[3-tri(propan-2-yl)silylsulfanylpropyl]phenyl]phenyl]phenyl]carbamate
CID 46866944
tert-butyl N-[4-[2-(methoxyamino)-2-oxoethyl]phenyl]carbamate
CID 33104899
tert-butyl N-[4-[(trifluoromethylamino)methyl]phenyl]carbamate
CID 174812466
tert-butyl N-[4-(3-dimethylphosphoryl-2-oxopropyl)phenyl]carbamate
CID 90364732

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid?
The IUPAC name of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid (CID 176905106) is 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid.
What is the SMILES notation for 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid?
The canonical SMILES for 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid is CC(C)(C)OC(=O)Nc1ccc(CSSCCCC(=O)O)cc1.
What is the InChIKey of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid?
The InChIKey is LMFFLMMCRABQFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-16(2,3)21-15(20)17-13-8-6-12(7-9-13)11-23-22-10-4-5-14(18)19/h6-9H,4-5,10-11H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid?
4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid has a molecular weight of 357.50 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyldisulfanyl]butanoic acid is sourced from PubChem (CID 176905106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).