3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid

C26H29ClN4O5S — CID 135142024

About 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid

3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 135142024) has the molecular formula C26H29ClN4O5S and a molecular weight of 545.06 g/mol. Its IUPAC name is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 135142024
• Molecular Formula: C26H29ClN4O5S
• Molecular Weight: 545.06 g/mol
• Exact Mass: 544.15
• IUPAC Name: 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: CCNc1ccc(C(CC(=O)O)c2ccc(Cl)c(CN3CCOc4ncccc4S3(=O)=O)c2)c(C)c1N
• InChI: InChI=1S/C26H29ClN4O5S/c1-3-29-22-9-7-19(16(2)25(22)28)20(14-24(32)33)17-6-8-21(27)18(13-17)15-31-11-12-36-26-23(37(31,34)35)5-4-10-30-26/h4-10,13,20,29H,3,11-12,14-15,28H2,1-2H3,(H,32,33)
• InChIKey: OMMAIBXLTVNORU-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 134.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.06
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid (CID 135142024) is 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid is CCNc1ccc(C(CC(=O)O)c2ccc(Cl)c(CN3CCOc4ncccc4S3(=O)=O)c2)c(C)c1N.

What is the InChIKey of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The InChIKey is OMMAIBXLTVNORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O5S/c1-3-29-22-9-7-19(16(2)25(22)28)20(14-24(32)33)17-6-8-21(27)18(13-17)15-31-11-12-36-26-23(37(31,34)35)5-4-10-30-26/h4-10,13,20,29H,3,11-12,14-15,28H2,1-2H3,(H,32,33).

What are the key properties of 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid?

3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 545.06 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-[4-chloro-3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 135142024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).