2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid

C18H24N6O6S — CID 70242343

IUPAC2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNC(=O)C1CC(CCNc2ncc[nH]2)ON1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N6O6S/c25-16(14-10-12(30-23-14)6-7-19-18-20-8-9-21-18)22-11-15(17(26)27)24-31(28,29)13-4-2-1-3-5-13/h1-5,8-9,12,14-15,23-24H,6-7,10-11H2,(H,22,25)(H,26,27)(H2,19,20,21)
InChIKeyJIWXBYQQKMOOOM-UHFFFAOYSA-N
MW452.49 g/mol
LogP-0.58
Rot. Bonds11

About 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid (PubChem CID 70242343) has the molecular formula C18H24N6O6S and a molecular weight of 452.49 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid
PubChem CID70242343
Molecular FormulaC18H24N6O6S
Molecular Weight452.49 g/mol
Exact Mass452.15
IUPAC Name2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)C(CNC(=O)C1CC(CCNc2ncc[nH]2)ON1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H24N6O6S/c25-16(14-10-12(30-23-14)6-7-19-18-20-8-9-21-18)22-11-15(17(26)27)24-31(28,29)13-4-2-1-3-5-13/h1-5,8-9,12,14-15,23-24H,6-7,10-11H2,(H,22,25)(H,26,27)(H2,19,20,21)
InChIKeyJIWXBYQQKMOOOM-UHFFFAOYSA-N
XLogP-0.58
TPSA174.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid
CID 70246598
2-(benzenesulfonamido)-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 22006550
(2S)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 11799328
2-[(2,6-dichlorophenyl)sulfonylamino]-3-[[2-[3-[3-(1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 139798814
2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 67696619
(2S)-3-[[8-[(1H-imidazol-2-ylamino)methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carbonyl]amino]-2-(naphthalen-2-ylsulfonylamino)propanoic acid
CID 18660480
5-[4-(1H-imidazol-2-ylamino)butyl]-N-(2,4,6-trimethyl-3-sulfamoylphenyl)-1,2-oxazolidine-3-carboxamide
CID 173309586
(2S)-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxo-2,3-dihydroquinoline-3-carbonyl]amino]-2-[[4-(4-sulfinophenyl)phenyl]sulfonylamino]propanoic acid
CID 71049140
3-[[1-[3-(1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]-2-[(4-pentylphenyl)sulfonylamino]propanoic acid
CID 142064707
2-(benzenesulfonamido)-3-[[5-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 22006497
3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]-2-[(4-phenylphenyl)sulfonylamino]propanoic acid
CID 22626886
3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid (CID 70242343) is 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid is O=C(O)C(CNC(=O)C1CC(CCNc2ncc[nH]2)ON1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is JIWXBYQQKMOOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O6S/c25-16(14-10-12(30-23-14)6-7-19-18-20-8-9-21-18)22-11-15(17(26)27)24-31(28,29)13-4-2-1-3-5-13/h1-5,8-9,12,14-15,23-24H,6-7,10-11H2,(H,22,25)(H,26,27)(H2,19,20,21).
What are the key properties of 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 452.49 g/mol, XLogP of -0.58, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[5-[2-(1H-imidazol-2-ylamino)ethyl]-1,2-oxazolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 70242343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).