(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid

C14H20N2O5S — CID 120615522

IUPAC(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccccc1NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-3-4-8-12(14(18)19)15-13(17)10-7-5-6-9-11(10)16-22(2,20)21/h5-7,9,12,16H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHJJBSJHBDRRBSJ-LBPRGKRZSA-N
MW328.39 g/mol
LogP1.43
Rot. Bonds8

About (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid

(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid (PubChem CID 120615522) has the molecular formula C14H20N2O5S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
PubChem CID120615522
Molecular FormulaC14H20N2O5S
Molecular Weight328.39 g/mol
Exact Mass328.11
IUPAC Name(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)c1ccccc1NS(C)(=O)=O)C(=O)O
InChIInChI=1S/C14H20N2O5S/c1-3-4-8-12(14(18)19)15-13(17)10-7-5-6-9-11(10)16-22(2,20)21/h5-7,9,12,16H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1
InChIKeyHJJBSJHBDRRBSJ-LBPRGKRZSA-N
XLogP1.43
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(propylsulfonylamino)benzoyl]amino]butanoic acid
CID 120523197
N-[(2R)-butan-2-yl]-2-(methanesulfonamido)benzamide
CID 967070
(2S)-2-[(4-phenyl-1H-pyrrole-3-carbonyl)amino]hexanoic acid
CID 120615508
2-[(3-hydroxy-2-methylbenzoyl)amino]hexanoic acid
CID 82826318
3-[[2-(methanesulfonamido)benzoyl]amino]-2-methylpropanoic acid
CID 119237314
2-[(3-bromo-2-fluorobenzoyl)amino]hexanoic acid
CID 107948998
(2S)-2-[(5-phenyl-1H-pyrazole-4-carbonyl)amino]hexanoic acid
CID 120615270
(2S)-2-[(2-methoxypyridine-3-carbonyl)amino]hexanoic acid
CID 107144610
2-[(2-hydroxybenzoyl)amino]pentanoic acid
CID 43630253
2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 103602675
2-[(2-bromopyridine-3-carbonyl)amino]hexanoic acid
CID 104543371
(2S)-2-[(2-chloropyridine-3-carbonyl)amino]hexanoic acid
CID 114011869

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid (CID 120615522) is (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid is CCCC[C@H](NC(=O)c1ccccc1NS(C)(=O)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
The InChIKey is HJJBSJHBDRRBSJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H20N2O5S/c1-3-4-8-12(14(18)19)15-13(17)10-7-5-6-9-11(10)16-22(2,20)21/h5-7,9,12,16H,3-4,8H2,1-2H3,(H,15,17)(H,18,19)/t12-/m0/s1.
What are the key properties of (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid?
(2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid has a molecular weight of 328.39 g/mol, XLogP of 1.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(methanesulfonamido)benzoyl]amino]hexanoic acid is sourced from PubChem (CID 120615522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).