(2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid

C7H14N2O6S — CID 22812514

IUPAC(2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid
SMILESNCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O6S/c8-3-4-16(13,14)15-6(10)2-1-5(9)7(11)12/h5H,1-4,8-9H2,(H,11,12)/t5-/m0/s1
InChIKeyCSJJRTUCBQLYQR-YFKPBYRVSA-N
MW254.26 g/mol
LogP-1.99
Rot. Bonds7

About (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid

(2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid (PubChem CID 22812514) has the molecular formula C7H14N2O6S and a molecular weight of 254.26 g/mol. Its IUPAC name is (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid
PubChem CID22812514
Molecular FormulaC7H14N2O6S
Molecular Weight254.26 g/mol
Exact Mass254.06
IUPAC Name(2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid
SMILESNCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C7H14N2O6S/c8-3-4-16(13,14)15-6(10)2-1-5(9)7(11)12/h5H,1-4,8-9H2,(H,11,12)/t5-/m0/s1
InChIKeyCSJJRTUCBQLYQR-YFKPBYRVSA-N
XLogP-1.99
TPSA149.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 5-1.99
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-aminoethylsulfonyloxy)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid (CID 22812514) is (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid is NCCS(=O)(=O)OC(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid?
The InChIKey is CSJJRTUCBQLYQR-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H14N2O6S/c8-3-4-16(13,14)15-6(10)2-1-5(9)7(11)12/h5H,1-4,8-9H2,(H,11,12)/t5-/m0/s1.
What are the key properties of (2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid?
(2S)-2-amino-5-(2-aminoethylsulfonyloxy)-5-oxopentanoic acid has a molecular weight of 254.26 g/mol, XLogP of -1.99, 7 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-aminoethylsulfonyloxy)-5-oxopentanoic acid is sourced from PubChem (CID 22812514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).