2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid

C8H16N2O6S — CID 114462769

IUPAC2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid
SMILESCOC(=O)NS(=O)(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C8H16N2O6S/c1-5(2)6(7(11)12)4-9-17(14,15)10-8(13)16-3/h5-6,9H,4H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyJTSJWVNVSCSDQB-UHFFFAOYSA-N
MW268.29 g/mol
LogP-0.47
Rot. Bonds6

About 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid

2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid (PubChem CID 114462769) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid
PubChem CID114462769
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid
SMILESCOC(=O)NS(=O)(=O)NCC(C(=O)O)C(C)C
InChIInChI=1S/C8H16N2O6S/c1-5(2)6(7(11)12)4-9-17(14,15)10-8(13)16-3/h5-6,9H,4H2,1-3H3,(H,10,13)(H,11,12)
InChIKeyJTSJWVNVSCSDQB-UHFFFAOYSA-N
XLogP-0.47
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(Dipropylsulfamoylamino)methyl]-3-methylbutanoic acid
CID 65220845
2-[[[Butyl(methyl)sulfamoyl]amino]methyl]-3-methylbutanoic acid
CID 65220915
3-Methyl-2-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]butanoic acid
CID 65221005
2-[(Dimethylsulfamoylamino)methyl]-3-methylbutanoic acid
CID 65221037
2-[(Diethylsulfamoylamino)methyl]-3-methylbutanoic acid
CID 65221358
2-[(Dimethylsulfamoylamino)methyl]butanoic acid
CID 65222503
2-[(Diethylsulfamoylamino)methyl]butanoic acid
CID 65222689
2-[[[Butyl(methyl)sulfamoyl]amino]methyl]butanoic acid
CID 65222978
2-[(Methoxycarbonylsulfamoylamino)methyl]-4,4-dimethylpentanoic acid
CID 107474628
2-[(Ethoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid
CID 113588683
2-[(Ethoxycarbonylsulfamoylamino)methyl]-4-methylpentanoic acid
CID 113588711
2-Methyl-3-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 113588741

Frequently Asked Questions

What is the IUPAC name of 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid (CID 114462769) is 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid is COC(=O)NS(=O)(=O)NCC(C(=O)O)C(C)C.
What is the InChIKey of 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid?
The InChIKey is JTSJWVNVSCSDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-5(2)6(7(11)12)4-9-17(14,15)10-8(13)16-3/h5-6,9H,4H2,1-3H3,(H,10,13)(H,11,12).
What are the key properties of 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid?
2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of -0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(methoxycarbonylsulfamoylamino)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 114462769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).