(2S)-5-amino-5-oxo-2-sulfooxypentanoic acid

C5H9NO7S — CID 11148858

IUPAC(2S)-5-amino-5-oxo-2-sulfooxypentanoic acid
SMILESNC(=O)CC[C@H](OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO7S/c6-4(7)2-1-3(5(8)9)13-14(10,11)12/h3H,1-2H2,(H2,6,7)(H,8,9)(H,10,11,12)/t3-/m0/s1
InChIKeyZFACZXCPZFZKHH-VKHMYHEASA-N
MW227.19 g/mol
LogP-1.48
Rot. Bonds6

About (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid

(2S)-5-amino-5-oxo-2-sulfooxypentanoic acid (PubChem CID 11148858) has the molecular formula C5H9NO7S and a molecular weight of 227.19 g/mol. Its IUPAC name is (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-5-oxo-2-sulfooxypentanoic acid
PubChem CID11148858
Molecular FormulaC5H9NO7S
Molecular Weight227.19 g/mol
Exact Mass227.01
IUPAC Name(2S)-5-amino-5-oxo-2-sulfooxypentanoic acid
SMILESNC(=O)CC[C@H](OS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H9NO7S/c6-4(7)2-1-3(5(8)9)13-14(10,11)12/h3H,1-2H2,(H2,6,7)(H,8,9)(H,10,11,12)/t3-/m0/s1
InChIKeyZFACZXCPZFZKHH-VKHMYHEASA-N
XLogP-1.48
TPSA143.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.19
LogP ≤ 5-1.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid?
The IUPAC name of (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid (CID 11148858) is (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid.
What is the SMILES notation for (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid?
The canonical SMILES for (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid is NC(=O)CC[C@H](OS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid?
The InChIKey is ZFACZXCPZFZKHH-VKHMYHEASA-N. The full InChI is InChI=1S/C5H9NO7S/c6-4(7)2-1-3(5(8)9)13-14(10,11)12/h3H,1-2H2,(H2,6,7)(H,8,9)(H,10,11,12)/t3-/m0/s1.
What are the key properties of (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid?
(2S)-5-amino-5-oxo-2-sulfooxypentanoic acid has a molecular weight of 227.19 g/mol, XLogP of -1.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-5-oxo-2-sulfooxypentanoic acid is sourced from PubChem (CID 11148858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).