2-(ethoxycarbonylsulfamoylamino)butanedioic acid

C7H12N2O8S — CID 114462931

IUPAC2-(ethoxycarbonylsulfamoylamino)butanedioic acid
SMILESCCOC(=O)NS(=O)(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O8S/c1-2-17-7(14)9-18(15,16)8-4(6(12)13)3-5(10)11/h4,8H,2-3H2,1H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyVOLKRODSKMZLBY-UHFFFAOYSA-N
MW284.25 g/mol
LogP-1.51
Rot. Bonds7

About 2-(ethoxycarbonylsulfamoylamino)butanedioic acid

2-(ethoxycarbonylsulfamoylamino)butanedioic acid (PubChem CID 114462931) has the molecular formula C7H12N2O8S and a molecular weight of 284.25 g/mol. Its IUPAC name is 2-(ethoxycarbonylsulfamoylamino)butanedioic acid.

Molecular Properties

Compound Name2-(ethoxycarbonylsulfamoylamino)butanedioic acid
PubChem CID114462931
Molecular FormulaC7H12N2O8S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name2-(ethoxycarbonylsulfamoylamino)butanedioic acid
SMILESCCOC(=O)NS(=O)(=O)NC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O8S/c1-2-17-7(14)9-18(15,16)8-4(6(12)13)3-5(10)11/h4,8H,2-3H2,1H3,(H,9,14)(H,10,11)(H,12,13)
InChIKeyVOLKRODSKMZLBY-UHFFFAOYSA-N
XLogP-1.51
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(ethoxycarbonylsulfamoylamino)-4-methylpentanoate
CID 114465372
ethyl N-(1-bromopropan-2-ylsulfamoyl)carbamate
CID 114466677
5-(ethoxycarbonylsulfamoylamino)hexanoic acid
CID 114463014
(2S)-2-(ethylsulfonylamino)butanedioic acid
CID 87146468
(2R)-2-(tert-butylsulfamoylamino)butanedioic acid
CID 104977979
2-(sulfamoylamino)butanedioic acid
CID 114958995
2-(propan-2-yloxycarbonylsulfamoylamino)butanoic acid
CID 114462104
ethyl N-[(1-chloro-4-methylpentan-2-yl)sulfamoyl]carbamate
CID 114466377
ethyl N-(1-aminopentan-3-ylsulfamoyl)carbamate
CID 114461389
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
ethoxycarbonylsulfamoyl(triethyl)azanium
CID 4666391
ethyl N-[(2-bromo-1-phenylethyl)sulfamoyl]carbamate
CID 114466749

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxycarbonylsulfamoylamino)butanedioic acid?
The IUPAC name of 2-(ethoxycarbonylsulfamoylamino)butanedioic acid (CID 114462931) is 2-(ethoxycarbonylsulfamoylamino)butanedioic acid.
What is the SMILES notation for 2-(ethoxycarbonylsulfamoylamino)butanedioic acid?
The canonical SMILES for 2-(ethoxycarbonylsulfamoylamino)butanedioic acid is CCOC(=O)NS(=O)(=O)NC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(ethoxycarbonylsulfamoylamino)butanedioic acid?
The InChIKey is VOLKRODSKMZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O8S/c1-2-17-7(14)9-18(15,16)8-4(6(12)13)3-5(10)11/h4,8H,2-3H2,1H3,(H,9,14)(H,10,11)(H,12,13).
What are the key properties of 2-(ethoxycarbonylsulfamoylamino)butanedioic acid?
2-(ethoxycarbonylsulfamoylamino)butanedioic acid has a molecular weight of 284.25 g/mol, XLogP of -1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxycarbonylsulfamoylamino)butanedioic acid is sourced from PubChem (CID 114462931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).