(2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid

C7H12N2O8S — CID 104929115

IUPAC(2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid
SMILESCOC(=O)NS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O8S/c1-17-7(14)9-18(15,16)8-4(6(12)13)2-3-5(10)11/h4,8H,2-3H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyJBDHFFVLSWOCRX-BYPYZUCNSA-N
MW284.25 g/mol
LogP-1.51
Rot. Bonds7

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

(2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid (PubChem CID 104929115) has the molecular formula C7H12N2O8S and a molecular weight of 284.25 g/mol. Its IUPAC name is (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid
PubChem CID104929115
Molecular FormulaC7H12N2O8S
Molecular Weight284.25 g/mol
Exact Mass284.03
IUPAC Name(2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid
SMILESCOC(=O)NS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C7H12N2O8S/c1-17-7(14)9-18(15,16)8-4(6(12)13)2-3-5(10)11/h4,8H,2-3H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1
InChIKeyJBDHFFVLSWOCRX-BYPYZUCNSA-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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid (CID 104929115) is (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid is COC(=O)NS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid?
The InChIKey is JBDHFFVLSWOCRX-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H12N2O8S/c1-17-7(14)9-18(15,16)8-4(6(12)13)2-3-5(10)11/h4,8H,2-3H2,1H3,(H,9,14)(H,10,11)(H,12,13)/t4-/m0/s1.
What are the key properties of (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid?
(2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic 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 (2S)-2-(methoxycarbonylsulfamoylamino)pentanedioic acid is sourced from PubChem (CID 104929115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).