(2S)-6-amino-2-(sulfonylamino)hexanoic acid

C6H12N2O4S — CID 87441390

IUPAC(2S)-6-amino-2-(sulfonylamino)hexanoic acid
SMILESNCCCC[C@H](N=S(=O)=O)C(=O)O
InChIInChI=1S/C6H12N2O4S/c7-4-2-1-3-5(6(9)10)8-13(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChIKeyUKALSAJKHFEESS-YFKPBYRVSA-N
MW208.24 g/mol
LogP-0.37
Rot. Bonds6

About (2S)-6-amino-2-(sulfonylamino)hexanoic acid

(2S)-6-amino-2-(sulfonylamino)hexanoic acid (PubChem CID 87441390) has the molecular formula C6H12N2O4S and a molecular weight of 208.24 g/mol. Its IUPAC name is (2S)-6-amino-2-(sulfonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(sulfonylamino)hexanoic acid
PubChem CID87441390
Molecular FormulaC6H12N2O4S
Molecular Weight208.24 g/mol
Exact Mass208.05
IUPAC Name(2S)-6-amino-2-(sulfonylamino)hexanoic acid
SMILESNCCCC[C@H](N=S(=O)=O)C(=O)O
InChIInChI=1S/C6H12N2O4S/c7-4-2-1-3-5(6(9)10)8-13(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1
InChIKeyUKALSAJKHFEESS-YFKPBYRVSA-N
XLogP-0.37
TPSA109.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.24
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(sulfonylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(sulfonylamino)hexanoic acid (CID 87441390) is (2S)-6-amino-2-(sulfonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(sulfonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(sulfonylamino)hexanoic acid is NCCCC[C@H](N=S(=O)=O)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(sulfonylamino)hexanoic acid?
The InChIKey is UKALSAJKHFEESS-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H12N2O4S/c7-4-2-1-3-5(6(9)10)8-13(11)12/h5H,1-4,7H2,(H,9,10)/t5-/m0/s1.
What are the key properties of (2S)-6-amino-2-(sulfonylamino)hexanoic acid?
(2S)-6-amino-2-(sulfonylamino)hexanoic acid has a molecular weight of 208.24 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(sulfonylamino)hexanoic acid is sourced from PubChem (CID 87441390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).