(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid

C12H16N2O5S — CID 131860438

IUPAC(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-13-11(15)8-7-10(12(16)17)14-20(18,19)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyNMHPHLIGGYQLLB-JTQLQIEISA-N
MW300.34 g/mol
LogP-0.06
Rot. Bonds7

About (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid

(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid (PubChem CID 131860438) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid
PubChem CID131860438
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid
SMILESCNC(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-13-11(15)8-7-10(12(16)17)14-20(18,19)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyNMHPHLIGGYQLLB-JTQLQIEISA-N
XLogP-0.06
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-5-oxo-2-[(4-phenylphenyl)sulfonylamino]-5-(propylamino)pentanoic acid
CID 127044139
(2S)-2-[(3-methylphenyl)sulfonylamino]pentanedioic acid
CID 2422440
2-(benzenesulfonamido)pentanediamide
CID 71384470
4-amino-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 58279902
(2S)-2-[(4-bromophenyl)sulfonylamino]pentanedioic acid
CID 25198912
(2R)-2-[(4-acetamidophenyl)sulfonylamino]pentanedioic acid
CID 25138182
[2-(methylamino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 7982750
N-(3-oxobutan-2-yl)benzenesulfonamide
CID 64994182
2-[(4-bromonaphthalen-1-yl)sulfonylamino]-N,N'-dimethylpentanediamide
CID 46206031
2-[(4-iodophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 82781112
(2R)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104936115
(2S)-2-[(4-bromophenyl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935713

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid (CID 131860438) is (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid is CNC(=O)CC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid?
The InChIKey is NMHPHLIGGYQLLB-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-13-11(15)8-7-10(12(16)17)14-20(18,19)9-5-3-2-4-6-9/h2-6,10,14H,7-8H2,1H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid?
(2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid has a molecular weight of 300.34 g/mol, XLogP of -0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-5-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 131860438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).