2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid

C20H23NO5S — CID 119193442

IUPAC2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H23NO5S/c1-15(2)12-21(13-19(22)23)20(24)17-8-6-7-16(11-17)14-27(25,26)18-9-4-3-5-10-18/h3-11,15H,12-14H2,1-2H3,(H,22,23)
InChIKeyKYJPGAJNEMJTIC-UHFFFAOYSA-N
MW389.47 g/mol
LogP2.84
Rot. Bonds8

About 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid

2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 119193442) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
PubChem CID119193442
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H23NO5S/c1-15(2)12-21(13-19(22)23)20(24)17-8-6-7-16(11-17)14-27(25,26)18-9-4-3-5-10-18/h3-11,15H,12-14H2,1-2H3,(H,22,23)
InChIKeyKYJPGAJNEMJTIC-UHFFFAOYSA-N
XLogP2.84
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(benzenesulfonylmethyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198774
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359
2-[[4-(2-methoxyethylsulfonyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119192904
3-(benzenesulfonylmethyl)-N-(2-hydroxyethyl)-N-(2-phenylethyl)benzamide
CID 86943575
2-[[3-(cyclopropylmethylsulfamoyl)benzoyl]-(2-methylpropyl)amino]acetic acid
CID 119193315
2-[[3-(benzenesulfonylmethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 119200849
3-(benzenesulfonylmethyl)-N-(2-hydroxypropyl)benzamide
CID 78887849
N-[2-(benzenesulfonyl)ethyl]-3-(benzenesulfonylmethyl)benzamide
CID 55844593
2-[propyl-[3-(sulfamoylmethyl)benzoyl]amino]acetic acid
CID 119205518
3-(aminomethyl)-N,N-bis(3-methylbutyl)benzamide
CID 102978276
2-[3H-benzimidazole-5-carbonyl(2-methylpropyl)amino]acetic acid
CID 63072381
2-[[3-(benzylsulfamoyl)benzoyl]-propan-2-ylamino]acetic acid
CID 119198279

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid (CID 119193442) is 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)C(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is KYJPGAJNEMJTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-15(2)12-21(13-19(22)23)20(24)17-8-6-7-16(11-17)14-27(25,26)18-9-4-3-5-10-18/h3-11,15H,12-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid?
2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 389.47 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(benzenesulfonylmethyl)benzoyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119193442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).