4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid

C12H24N2O6S — CID 114518052

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H24N2O6S/c1-12(2,3)20-11(17)13-7-5-8-14-21(18,19)9-4-6-10(15)16/h14H,4-9H2,1-3H3,(H,13,17)(H,15,16)
InChIKeySDFZUVPRSHUKSM-UHFFFAOYSA-N
MW324.40 g/mol
LogP0.69
Rot. Bonds9

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid (PubChem CID 114518052) has the molecular formula C12H24N2O6S and a molecular weight of 324.40 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
PubChem CID114518052
Molecular FormulaC12H24N2O6S
Molecular Weight324.40 g/mol
Exact Mass324.14
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid
SMILESCC(C)(C)OC(=O)NCCCNS(=O)(=O)CCCC(=O)O
InChIInChI=1S/C12H24N2O6S/c1-12(2,3)20-11(17)13-7-5-8-14-21(18,19)9-4-6-10(15)16/h14H,4-9H2,1-3H3,(H,13,17)(H,15,16)
InChIKeySDFZUVPRSHUKSM-UHFFFAOYSA-N
XLogP0.69
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]propanoic acid
CID 114518054
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]propanoic acid
CID 114518059
tert-butyl N-[4-(2-trimethylsilylethylsulfonylamino)butyl]carbamate
CID 10665725
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]butanoic acid
CID 171702826
4-(3-methoxypropylsulfamoyl)butanoic acid
CID 28513471
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]acetic acid
CID 114518058
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]acetic acid
CID 5074020
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;molecular hydrogen
CID 143124264
6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-oxohexanoic acid
CID 114518044
3-[bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 71722610
3-[2-carboxyethyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propanoic acid
CID 169130897

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid (CID 114518052) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid is CC(C)(C)OC(=O)NCCCNS(=O)(=O)CCCC(=O)O.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid?
The InChIKey is SDFZUVPRSHUKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O6S/c1-12(2,3)20-11(17)13-7-5-8-14-21(18,19)9-4-6-10(15)16/h14H,4-9H2,1-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid has a molecular weight of 324.40 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylsulfamoyl]butanoic acid is sourced from PubChem (CID 114518052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).