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

C13H20N2O4S — CID 22808222

IUPAC(2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid
SMILESNCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c14-9-5-4-8-12(13(16)17)15-20(18,19)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1
InChIKeyZJKGGLOSNQLJPB-LBPRGKRZSA-N
MW300.38 g/mol
LogP0.69
Rot. Bonds9

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

(2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid (PubChem CID 22808222) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid
PubChem CID22808222
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name(2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid
SMILESNCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H20N2O4S/c14-9-5-4-8-12(13(16)17)15-20(18,19)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1
InChIKeyZJKGGLOSNQLJPB-LBPRGKRZSA-N
XLogP0.69
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Hexanoic acid, 6-[[(4-methylphenyl)sulfonyl]amino]-
CID 95822
Phenylalanine-N-Sulfonamide
CID 446382
Alanine, N-benzenesulfonyl-3-phenyl-, DL-
CID 38421
Nsc339916
CID 334514
Reparixin lysine
CID 9932389
[(Benzylsulfonyl)amino]acetic acid
CID 227303
4-Methyl-2-(4-methylbenzenesulfonamido)pentanoic acid
CID 240083
Sulfonamide, 8b
CID 25138181
6-Amino-2-[(4-phenylphenyl)sulfonylamino]hexanoic acid
CID 168294837
5-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 1745909
4-(Methylsulfanyl)-2-(2-phenylethenesulfonamido)butanoic acid
CID 5813897
2-(2-Phenylethenesulfonamido)propanoic acid
CID 5919088

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid?
The IUPAC name of (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid (CID 22808222) is (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid is NCCCC[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid?
The InChIKey is ZJKGGLOSNQLJPB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20N2O4S/c14-9-5-4-8-12(13(16)17)15-20(18,19)10-11-6-2-1-3-7-11/h1-3,6-7,12,15H,4-5,8-10,14H2,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid?
(2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(benzylsulfonylamino)hexanoic acid is sourced from PubChem (CID 22808222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).