4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

C11H21NO6S2 — CID 23615133

IUPAC4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
SMILESCC(=O)SCC(CCS(=O)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO6S2/c1-8(13)19-7-9(5-6-20(15,16)17)12-10(14)18-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)(H,15,16,17)
InChIKeyYCQUEHSAMOQRGD-UHFFFAOYSA-N
MW327.42 g/mol
LogP1.44
Rot. Bonds6

About 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid

4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (PubChem CID 23615133) has the molecular formula C11H21NO6S2 and a molecular weight of 327.42 g/mol. Its IUPAC name is 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.

Molecular Properties

Compound Name4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
PubChem CID23615133
Molecular FormulaC11H21NO6S2
Molecular Weight327.42 g/mol
Exact Mass327.08
IUPAC Name4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
SMILESCC(=O)SCC(CCS(=O)(=O)O)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21NO6S2/c1-8(13)19-7-9(5-6-20(15,16)17)12-10(14)18-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)(H,15,16,17)
InChIKeyYCQUEHSAMOQRGD-UHFFFAOYSA-N
XLogP1.44
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 142747746
ditert-butyl 2-[4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]propanedioate
CID 10322075
S-[4-ethylsulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 123663296
4-[[4-(2,2-dimethylpropoxysulfonyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]disulfanyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid
CID 150234677
S-[2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propyl] ethanethioate
CID 140880775
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-sulfobutanoic acid
CID 167726879
S-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl] ethanethioate
CID 11077758
4-ethoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutane-1-sulfonic acid
CID 23615126
3-acetamido-5,5-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexane-1-sulfonic acid
CID 87635716
S-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl] ethanethioate
CID 85393804
tert-butyl N-(1,3-dihydroxypropan-2-yl)carbamate;methanesulfonic acid
CID 86663657
S-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl] ethanethioate
CID 59924169

Frequently Asked Questions

What is the IUPAC name of 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The IUPAC name of 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid (CID 23615133) is 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid.
What is the SMILES notation for 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The canonical SMILES for 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is CC(=O)SCC(CCS(=O)(=O)O)NC(=O)OC(C)(C)C.
What is the InChIKey of 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
The InChIKey is YCQUEHSAMOQRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO6S2/c1-8(13)19-7-9(5-6-20(15,16)17)12-10(14)18-11(2,3)4/h9H,5-7H2,1-4H3,(H,12,14)(H,15,16,17).
What are the key properties of 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid?
4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid has a molecular weight of 327.42 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylsulfanyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butane-1-sulfonic acid is sourced from PubChem (CID 23615133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).