(2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid

C8H14N2O8S — CID 104929113

IUPAC(2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid
SMILESCCOC(=O)NS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O8S/c1-2-18-8(15)10-19(16,17)9-5(7(13)14)3-4-6(11)12/h5,9H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyHYHFLHOSJXBUQX-YFKPBYRVSA-N
MW298.27 g/mol
LogP-1.12
Rot. Bonds8

About (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid

(2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid (PubChem CID 104929113) has the molecular formula C8H14N2O8S and a molecular weight of 298.27 g/mol. Its IUPAC name is (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid
PubChem CID104929113
Molecular FormulaC8H14N2O8S
Molecular Weight298.27 g/mol
Exact Mass298.05
IUPAC Name(2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid
SMILESCCOC(=O)NS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C8H14N2O8S/c1-2-18-8(15)10-19(16,17)9-5(7(13)14)3-4-6(11)12/h5,9H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1
InChIKeyHYHFLHOSJXBUQX-YFKPBYRVSA-N
XLogP-1.12
TPSA159.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 5-1.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid (CID 104929113) is (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid is CCOC(=O)NS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid?
The InChIKey is HYHFLHOSJXBUQX-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H14N2O8S/c1-2-18-8(15)10-19(16,17)9-5(7(13)14)3-4-6(11)12/h5,9H,2-4H2,1H3,(H,10,15)(H,11,12)(H,13,14)/t5-/m0/s1.
What are the key properties of (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid?
(2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid has a molecular weight of 298.27 g/mol, XLogP of -1.12, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethoxycarbonylsulfamoylamino)pentanedioic acid is sourced from PubChem (CID 104929113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).