2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid

C18H22N6O7S — CID 139798839

IUPAC2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESCC(NC1=NCCN1)Oc1cc(C(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)on1
InChIInChI=1S/C18H22N6O7S/c1-11(22-18-19-7-8-20-18)30-15-9-14(31-23-15)16(25)21-10-13(17(26)27)24-32(28,29)12-5-3-2-4-6-12/h2-6,9,11,13,24H,7-8,10H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22)
InChIKeyNYKYYWCWLAAGAZ-UHFFFAOYSA-N
MW466.48 g/mol
LogP-0.89
Rot. Bonds10

About 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid

2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid (PubChem CID 139798839) has the molecular formula C18H22N6O7S and a molecular weight of 466.48 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
PubChem CID139798839
Molecular FormulaC18H22N6O7S
Molecular Weight466.48 g/mol
Exact Mass466.13
IUPAC Name2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
SMILESCC(NC1=NCCN1)Oc1cc(C(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)on1
InChIInChI=1S/C18H22N6O7S/c1-11(22-18-19-7-8-20-18)30-15-9-14(31-23-15)16(25)21-10-13(17(26)27)24-32(28,29)12-5-3-2-4-6-12/h2-6,9,11,13,24H,7-8,10H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22)
InChIKeyNYKYYWCWLAAGAZ-UHFFFAOYSA-N
XLogP-0.89
TPSA184.25 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(benzenesulfonamido)-3-[[3-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 86752946
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
2-(benzenesulfonamido)-3-[[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]-2H-indazole-7-carbonyl]amino]propanoic acid
CID 22006490
(2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoic acid
CID 54204255
3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260
1-(4,5-dihydro-1H-imidazol-2-ylamino)butyl 3-(1H-indazole-7-carbonylamino)-2-[(4-phenylphenyl)sulfonylamino]propanoate
CID 67661858
(2S)-2-(benzenesulfonamido)-3-[[2-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 59887133
2-(benzenesulfonamido)-3-[[4-[2-(1H-imidazol-2-yl)ethyl]benzoyl]amino]propanoic acid
CID 67696619
tert-butyl (2S)-2-(benzenesulfonamido)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)propyl]indazole-5-carbonyl]amino]propanoate;hydrochloride
CID 18660429
propan-2-yl (2S)-2-(benzenesulfonamido)-3-[[2-hydroxy-4-[2-(1,4,5,6-tetrahydropyrimidin-2-ylamino)ethoxy]benzoyl]amino]propanoate
CID 57324101
benzyl 2-(4,5-dihydro-1H-imidazol-2-ylamino)propanoate
CID 170212082
2-(benzenesulfonamido)-3-[6-(1-piperazin-1-ylethoxy)naphthalen-2-yl]propanoic acid
CID 141449216

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid (CID 139798839) is 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid is CC(NC1=NCCN1)Oc1cc(C(=O)NCC(NS(=O)(=O)c2ccccc2)C(=O)O)on1.
What is the InChIKey of 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?
The InChIKey is NYKYYWCWLAAGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O7S/c1-11(22-18-19-7-8-20-18)30-15-9-14(31-23-15)16(25)21-10-13(17(26)27)24-32(28,29)12-5-3-2-4-6-12/h2-6,9,11,13,24H,7-8,10H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22).
What are the key properties of 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid?
2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid has a molecular weight of 466.48 g/mol, XLogP of -0.89, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 139798839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).