(2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid

C8H16N2O6S — CID 22819810

IUPAC(2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid
SMILESCNCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-10-4-5-17(14,15)16-7(11)3-2-6(9)8(12)13/h6,10H,2-5,9H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeySCRYDPQOMTZEFK-LURJTMIESA-N
MW268.29 g/mol
LogP-1.73
Rot. Bonds8

About (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid

(2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid (PubChem CID 22819810) has the molecular formula C8H16N2O6S and a molecular weight of 268.29 g/mol. Its IUPAC name is (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid
PubChem CID22819810
Molecular FormulaC8H16N2O6S
Molecular Weight268.29 g/mol
Exact Mass268.07
IUPAC Name(2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid
SMILESCNCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C8H16N2O6S/c1-10-4-5-17(14,15)16-7(11)3-2-6(9)8(12)13/h6,10H,2-5,9H2,1H3,(H,12,13)/t6-/m0/s1
InChIKeySCRYDPQOMTZEFK-LURJTMIESA-N
XLogP-1.73
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid (CID 22819810) is (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid is CNCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid?
The InChIKey is SCRYDPQOMTZEFK-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O6S/c1-10-4-5-17(14,15)16-7(11)3-2-6(9)8(12)13/h6,10H,2-5,9H2,1H3,(H,12,13)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid?
(2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid has a molecular weight of 268.29 g/mol, XLogP of -1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[2-(methylamino)ethylsulfonyloxy]-5-oxopentanoic acid is sourced from PubChem (CID 22819810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).