(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid

C22H22ClN5O5S — CID 155929104

About (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid

(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid (PubChem CID 155929104) has the molecular formula C22H22ClN5O5S and a molecular weight of 503.97 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid
• PubChem CID: 155929104
• Molecular Formula: C22H22ClN5O5S
• Molecular Weight: 503.97 g/mol
• Exact Mass: 503.10
• IUPAC Name: (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid
• SMILES: CC(=O)N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccc(O)c(Cl)c3)c2c1)C(=O)O
• InChI: InChI=1S/C22H22ClN5O5S/c1-12(29)26-18(22(32)33)10-34-7-6-20(31)27-13-2-4-17-15(8-13)21(25-11-24-17)28-14-3-5-19(30)16(23)9-14/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H,26,29)(H,27,31)(H,32,33)(H,24,25,28)/t18-/m0/s1
• InChIKey: ZVLOBPAXNJDPJR-SFHVURJKSA-N
• XLogP: 3.38
• TPSA: 153.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.97
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid (CID 155929104) is (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid is CC(=O)N[C@@H](CSCCC(=O)Nc1ccc2ncnc(Nc3ccc(O)c(Cl)c3)c2c1)C(=O)O.

What is the InChIKey of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?

The InChIKey is ZVLOBPAXNJDPJR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c1-12(29)26-18(22(32)33)10-34-7-6-20(31)27-13-2-4-17-15(8-13)21(25-11-24-17)28-14-3-5-19(30)16(23)9-14/h2-5,8-9,11,18,30H,6-7,10H2,1H3,(H,26,29)(H,27,31)(H,32,33)(H,24,25,28)/t18-/m0/s1.

What are the key properties of (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid?

(2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid has a molecular weight of 503.97 g/mol, XLogP of 3.38, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[3-[[4-(3-chloro-4-hydroxyanilino)quinazolin-6-yl]amino]-3-oxopropyl]sulfanylpropanoic acid is sourced from PubChem (CID 155929104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).