3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

C19H23N5O6S2 — CID 22006560

IUPAC3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNc1nc(CCCC2=NOC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cs1
InChIInChI=1S/C19H23N5O6S2/c20-19-22-13(11-31-19)6-4-5-12-9-16(30-23-12)17(25)21-10-15(18(26)27)24-32(28,29)14-7-2-1-3-8-14/h1-3,7-8,11,15-16,24H,4-6,9-10H2,(H2,20,22)(H,21,25)(H,26,27)
InChIKeyHOVGQMONKIORQW-UHFFFAOYSA-N
MW481.56 g/mol
LogP0.74
Rot. Bonds11

About 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid

3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (PubChem CID 22006560) has the molecular formula C19H23N5O6S2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
PubChem CID22006560
Molecular FormulaC19H23N5O6S2
Molecular Weight481.56 g/mol
Exact Mass481.11
IUPAC Name3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
SMILESNc1nc(CCCC2=NOC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cs1
InChIInChI=1S/C19H23N5O6S2/c20-19-22-13(11-31-19)6-4-5-12-9-16(30-23-12)17(25)21-10-15(18(26)27)24-32(28,29)14-7-2-1-3-8-14/h1-3,7-8,11,15-16,24H,4-6,9-10H2,(H2,20,22)(H,21,25)(H,26,27)
InChIKeyHOVGQMONKIORQW-UHFFFAOYSA-N
XLogP0.74
TPSA173.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid with MolForge

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Related Compounds

3-[[3-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 139798834
tert-butyl (2S)-3-[[4-[2-(2-amino-1,3-thiazol-4-yl)ethoxy]benzoyl]amino]-2-(benzenesulfonamido)propanoate
CID 15850727
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
3-[[3-[4-(1,2,3,4-tetrahydropyrimidin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-[(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 70080625
(2S)-2-(benzenesulfonamido)-3-[[2-[(5R)-3-[4-(diaminomethylideneamino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetyl]amino]propanoic acid
CID 100963060
2-(benzenesulfonamido)-3-[[3-[4-(1H-imidazol-2-ylamino)butyl]-1,2-oxazolidine-5-carbonyl]amino]propanoic acid
CID 70246598
N-[3-(2-amino-1,3-thiazol-4-yl)propyl]oxolane-2-carboxamide
CID 91765036
3-[[5-(2-aminoethylcarbamoyl)furan-2-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid
CID 23398260
(5S)-N-(1,2-oxazol-3-ylmethyl)-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 26320564
(2S)-3-[acetyl-[(5R)-3-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-4,5-dihydro-1,2-oxazol-5-yl]amino]-2-(benzenesulfonamido)propanoic acid
CID 70080219
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-(2-amino-1,3-thiazol-4-yl)-N-(3,4-dihydro-2H-chromen-3-ylmethyl)propanamide
CID 74247344

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The IUPAC name of 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid (CID 22006560) is 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid.
What is the SMILES notation for 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The canonical SMILES for 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is Nc1nc(CCCC2=NOC(C(=O)NCC(NS(=O)(=O)c3ccccc3)C(=O)O)C2)cs1.
What is the InChIKey of 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
The InChIKey is HOVGQMONKIORQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O6S2/c20-19-22-13(11-31-19)6-4-5-12-9-16(30-23-12)17(25)21-10-15(18(26)27)24-32(28,29)14-7-2-1-3-8-14/h1-3,7-8,11,15-16,24H,4-6,9-10H2,(H2,20,22)(H,21,25)(H,26,27).
What are the key properties of 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid?
3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid has a molecular weight of 481.56 g/mol, XLogP of 0.74, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4,5-dihydro-1,2-oxazole-5-carbonyl]amino]-2-(benzenesulfonamido)propanoic acid is sourced from PubChem (CID 22006560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).