(2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid

C27H27N3O6S — CID 57167390

About (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid

(2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid (PubChem CID 57167390) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid
• PubChem CID: 57167390
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid
• SMILES: O=C(O)[C@H](Cc1ccc2oc(CCCNc3ccccn3)cc(=O)c2c1)NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O6S/c31-24-17-21(9-6-14-29-26-10-4-5-13-28-26)36-25-12-11-20(15-22(24)25)16-23(27(32)33)30-37(34,35)18-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,17,23,30H,6,9,14,16,18H2,(H,28,29)(H,32,33)/t23-/m0/s1
• InChIKey: LTVQHORTUXNAJZ-QHCPKHFHSA-N
• XLogP: 3.35
• TPSA: 138.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid?

The IUPAC name of (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid (CID 57167390) is (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid.

What is the SMILES notation for (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid?

The canonical SMILES for (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid is O=C(O)[C@H](Cc1ccc2oc(CCCNc3ccccn3)cc(=O)c2c1)NS(=O)(=O)Cc1ccccc1.

What is the InChIKey of (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid?

The InChIKey is LTVQHORTUXNAJZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H27N3O6S/c31-24-17-21(9-6-14-29-26-10-4-5-13-28-26)36-25-12-11-20(15-22(24)25)16-23(27(32)33)30-37(34,35)18-19-7-2-1-3-8-19/h1-5,7-8,10-13,15,17,23,30H,6,9,14,16,18H2,(H,28,29)(H,32,33)/t23-/m0/s1.

What are the key properties of (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid?

(2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid has a molecular weight of 521.60 g/mol, XLogP of 3.35, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(benzylsulfonylamino)-3-[4-oxo-2-[3-(pyridin-2-ylamino)propyl]chromen-6-yl]propanoic acid is sourced from PubChem (CID 57167390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).