(2S)-2-(butylsulfonylamino)pentanedioic acid

C9H17NO6S — CID 53362712

IUPAC(2S)-2-(butylsulfonylamino)pentanedioic acid
SMILESCCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-2-3-6-17(15,16)10-7(9(13)14)4-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeySPRPNEOOYMKYGY-ZETCQYMHSA-N
MW267.30 g/mol
LogP0.02
Rot. Bonds9

About (2S)-2-(butylsulfonylamino)pentanedioic acid

(2S)-2-(butylsulfonylamino)pentanedioic acid (PubChem CID 53362712) has the molecular formula C9H17NO6S and a molecular weight of 267.30 g/mol. Its IUPAC name is (2S)-2-(butylsulfonylamino)pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-(butylsulfonylamino)pentanedioic acid
PubChem CID53362712
Molecular FormulaC9H17NO6S
Molecular Weight267.30 g/mol
Exact Mass267.08
IUPAC Name(2S)-2-(butylsulfonylamino)pentanedioic acid
SMILESCCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C9H17NO6S/c1-2-3-6-17(15,16)10-7(9(13)14)4-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1
InChIKeySPRPNEOOYMKYGY-ZETCQYMHSA-N
XLogP0.02
TPSA120.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 50.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(butylsulfonylamino)pentanedioic 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

Glutamate cysteine
CID 22908379
gamma-d-Glutamyl-aminomethylsulphonate
CID 129775337
(4S)-5-fluorooxy-4-(octylsulfonylamino)-5-oxopentanoic acid
CID 172738603
1-O-fluoro 5-O-octylsulfonyl (2S)-2-aminopentanedioate
CID 172805935
(4S)-4-amino-5-oxo-5-(propylsulfamoyl)pentanoic acid
CID 123329075
Cysteic acid glutamate
CID 129717988
r-d-Glutamyl aminomethylsulphonate
CID 129718919
Glutamyl-aminomethylsulphonic acid
CID 129720198
2-Amino-5-(diethylsulfamoyl)pentanoic acid
CID 135045022
N-(2-aminoethanesulfonyl)-(s)-glutamic acid
CID 166637349
5-Methoxy-5-oxo-2-(4,4,4-trifluorobutylsulfonylamino)pentanoic acid
CID 83046757
(2S)-2-(4,4,4-trifluorobutylsulfonylamino)pentanedioic acid
CID 83068026

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(butylsulfonylamino)pentanedioic acid?
The IUPAC name of (2S)-2-(butylsulfonylamino)pentanedioic acid (CID 53362712) is (2S)-2-(butylsulfonylamino)pentanedioic acid.
What is the SMILES notation for (2S)-2-(butylsulfonylamino)pentanedioic acid?
The canonical SMILES for (2S)-2-(butylsulfonylamino)pentanedioic acid is CCCCS(=O)(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-(butylsulfonylamino)pentanedioic acid?
The InChIKey is SPRPNEOOYMKYGY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO6S/c1-2-3-6-17(15,16)10-7(9(13)14)4-5-8(11)12/h7,10H,2-6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1.
What are the key properties of (2S)-2-(butylsulfonylamino)pentanedioic acid?
(2S)-2-(butylsulfonylamino)pentanedioic acid has a molecular weight of 267.30 g/mol, XLogP of 0.02, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(butylsulfonylamino)pentanedioic acid is sourced from PubChem (CID 53362712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).