(2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid

C13H17FN2O6S — CID 170341158

IUPAC(2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)c1ccccc1OS(=O)(=O)F)C(=O)O
InChIInChI=1S/C13H17FN2O6S/c14-23(20,21)22-11-7-2-1-5-9(11)12(17)16-8-4-3-6-10(15)13(18)19/h1-2,5,7,10H,3-4,6,8,15H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyGONBFCURLLOTAN-JTQLQIEISA-N
MW348.35 g/mol
LogP0.59
Rot. Bonds9

About (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid

(2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid (PubChem CID 170341158) has the molecular formula C13H17FN2O6S and a molecular weight of 348.35 g/mol. Its IUPAC name is (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid
PubChem CID170341158
Molecular FormulaC13H17FN2O6S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC Name(2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)c1ccccc1OS(=O)(=O)F)C(=O)O
InChIInChI=1S/C13H17FN2O6S/c14-23(20,21)22-11-7-2-1-5-9(11)12(17)16-8-4-3-6-10(15)13(18)19/h1-2,5,7,10H,3-4,6,8,15H2,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyGONBFCURLLOTAN-JTQLQIEISA-N
XLogP0.59
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-amino-6-[(2-benzoylbenzoyl)amino]hexanoic acid
CID 67015249
2-fluorosulfonyloxybenzoic acid
CID 130224552
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-(difluoromethoxy)-N-(3-sulfamoylpropyl)benzamide
CID 61131710
11-[(2-methoxybenzoyl)amino]undecanoic acid
CID 20625360
6-[(3-acetylbenzoyl)amino]-2-aminohexanoic acid
CID 76799570
N-(4-bromobutyl)-2-methoxybenzamide
CID 106845963
2-methoxy-N-tridecylbenzamide
CID 139819873
N-(4-chlorobutyl)-2-methoxybenzamide
CID 106845525
2-(difluoromethoxy)-N-(6-hydroxyhexyl)benzamide
CID 103918835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid (CID 170341158) is (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid is N[C@@H](CCCCNC(=O)c1ccccc1OS(=O)(=O)F)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid?
The InChIKey is GONBFCURLLOTAN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17FN2O6S/c14-23(20,21)22-11-7-2-1-5-9(11)12(17)16-8-4-3-6-10(15)13(18)19/h1-2,5,7,10H,3-4,6,8,15H2,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid?
(2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid has a molecular weight of 348.35 g/mol, XLogP of 0.59, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[(2-fluorosulfonyloxybenzoyl)amino]hexanoic acid is sourced from PubChem (CID 170341158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).