2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid

C9H18N2O6S — CID 114462771

IUPAC2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)NC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-4-7(8(12)13)5-10-18(15,16)11-9(14)17-6(2)3/h6-7,10H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyQLXNTCSGZHMRNZ-UHFFFAOYSA-N
MW282.32 g/mol
LogP0.07
Rot. Bonds7

About 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid

2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid (PubChem CID 114462771) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid
PubChem CID114462771
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid
SMILESCCC(CNS(=O)(=O)NC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C9H18N2O6S/c1-4-7(8(12)13)5-10-18(15,16)11-9(14)17-6(2)3/h6-7,10H,4-5H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyQLXNTCSGZHMRNZ-UHFFFAOYSA-N
XLogP0.07
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-hydroxy-3-(propan-2-yloxycarbonylsulfamoylamino)propanoic acid
CID 107835199
propan-2-yl N-[(3-ethyl-2-hydroxypentyl)sulfamoyl]carbamate
CID 106288291
propan-2-yl N-[2-(methylamino)propylsulfamoyl]carbamate
CID 103512534
2-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 114462104
propan-2-yl N-[(2-chloro-3-methylbutyl)sulfamoyl]carbamate
CID 114466894
propan-2-yl N-[(3-amino-2-methylpropyl)sulfamoyl]carbamate
CID 114461386
propan-2-yl N-(butan-2-ylsulfamoyl)carbamate
CID 114463084
2-[(propylsulfamoylamino)methyl]butanoic acid
CID 114806376
propan-2-yl N-(ethoxysulfamoyl)carbamate
CID 114463121
2-[[2-(propan-2-yloxycarbonylsulfamoylamino)acetyl]amino]acetic acid
CID 114462094
propan-2-yl N-(2-chlorosulfonylethylsulfamoyl)carbamate
CID 114467593
propan-2-yl N-(benzylsulfamoyl)carbamate
CID 117060358

Frequently Asked Questions

What is the IUPAC name of 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid?
The IUPAC name of 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid (CID 114462771) is 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid.
What is the SMILES notation for 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid?
The canonical SMILES for 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid is CCC(CNS(=O)(=O)NC(=O)OC(C)C)C(=O)O.
What is the InChIKey of 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid?
The InChIKey is QLXNTCSGZHMRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-4-7(8(12)13)5-10-18(15,16)11-9(14)17-6(2)3/h6-7,10H,4-5H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid?
2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid has a molecular weight of 282.32 g/mol, XLogP of 0.07, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(propan-2-yloxycarbonylsulfamoylamino)methyl]butanoic acid is sourced from PubChem (CID 114462771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).