(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

C21H30N6O6S — CID 70080219

About (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

(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 (PubChem CID 70080219) has the molecular formula C21H30N6O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 70080219
• Molecular Formula: C21H30N6O6S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.19
• IUPAC Name: (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
• SMILES: CC(=O)N(C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)[C@H]1CC(CCCNC2=NCCCN2)=NO1
• InChI: InChI=1S/C21H30N6O6S/c1-15(28)27(14-18(20(29)30)26-34(31,32)17-8-3-2-4-9-17)19-13-16(25-33-19)7-5-10-22-21-23-11-6-12-24-21/h2-4,8-9,18-19,26H,5-7,10-14H2,1H3,(H,29,30)(H2,22,23,24)/t18-,19+/m0/s1
• InChIKey: OAOASEUENXHGPG-RBUKOAKNSA-N
• XLogP: 0.09
• TPSA: 161.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	0.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)N(C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)[C@H]1CC(CCCNC2=NCCCN2)=NO1.

What is the InChIKey of (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?

The InChIKey is OAOASEUENXHGPG-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H30N6O6S/c1-15(28)27(14-18(20(29)30)26-34(31,32)17-8-3-2-4-9-17)19-13-16(25-33-19)7-5-10-22-21-23-11-6-12-24-21/h2-4,8-9,18-19,26H,5-7,10-14H2,1H3,(H,29,30)(H2,22,23,24)/t18-,19+/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 494.57 g/mol, XLogP of 0.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 70080219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).