4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid

C7H14N2O6S — CID 114462905

IUPAC4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCOC(=O)NS(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C7H14N2O6S/c1-5(3-6(10)11)4-8-16(13,14)9-7(12)15-2/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyWRHALNBAHYVJJU-UHFFFAOYSA-N
MW254.26 g/mol
LogP-0.71
Rot. Bonds6

About 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid

4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid (PubChem CID 114462905) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
PubChem CID114462905
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
SMILESCOC(=O)NS(=O)(=O)NCC(C)CC(=O)O
InChIInChI=1S/C7H14N2O6S/c1-5(3-6(10)11)4-8-16(13,14)9-7(12)15-2/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11)
InChIKeyWRHALNBAHYVJJU-UHFFFAOYSA-N
XLogP-0.71
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Dimethylsulfamoylamino)-2-methylbutanoic acid
CID 80540276
4-(Dimethylsulfamoylamino)-3-methylbutanoic acid
CID 81065325
(2S)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 104929103
(2R)-2-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 104929156
2-Methyl-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588713
3-Methyl-4-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588714
4-(Ethoxycarbonylsulfamoylamino)butanoic acid
CID 114461881
4-(Methoxycarbonylsulfamoylamino)butanoic acid
CID 114461883
2-(Methoxycarbonylsulfamoylamino)-3-methylbutanoic acid
CID 114461930
4-(Methoxycarbonylsulfamoylamino)pentanoic acid
CID 114462710
2-[1-(Methoxycarbonylsulfamoyl)azetidin-3-yl]acetic acid
CID 114462753
2-[(Methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid
CID 114462769

Frequently Asked Questions

What is the IUPAC name of 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The IUPAC name of 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid (CID 114462905) is 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The canonical SMILES for 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid is COC(=O)NS(=O)(=O)NCC(C)CC(=O)O.
What is the InChIKey of 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
The InChIKey is WRHALNBAHYVJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O6S/c1-5(3-6(10)11)4-8-16(13,14)9-7(12)15-2/h5,8H,3-4H2,1-2H3,(H,9,12)(H,10,11).
What are the key properties of 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid?
4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid has a molecular weight of 254.26 g/mol, XLogP of -0.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxycarbonylsulfamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 114462905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).