Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate

C₃₀H₃₀FN₃O₅ — CID 153352858

About Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate

Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate (PubChem CID 153352858) has the molecular formula C₃₀H₃₀FN₃O₅ and a molecular weight of 531.58 g/mol. Its IUPAC name is methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
• PubChem CID: 153352858
• Molecular Formula: C₃₀H₃₀FN₃O₅
• Molecular Weight: 531.58 g/mol
• Exact Mass: 531.22
• IUPAC Name: methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate
• SMILES: CCC[C@@H](C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2c(F)cccc2OC)c1)n1cnc2ccccc2c1=O
• InChI: InChI=1S/C30H30FN3O5/c1-4-9-25(34-18-32-23-14-6-5-12-21(23)30(34)37)29(36)33-24(17-27(35)39-3)19-10-7-11-20(16-19)28-22(31)13-8-15-26(28)38-2/h5-8,10-16,18,24-25H,4,9,17H2,1-3H3,(H,33,36)/t24-,25-/m0/s1
• InChIKey: NBOFUIDMICDUHH-DQEYMECFSA-N
• XLogP: 4.97
• TPSA: 99.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?

The IUPAC name of Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate (CID 153352858) is methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate.

What is the SMILES notation for Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?

The canonical SMILES for Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate is CCC[C@@H](C(=O)N[C@@H](CC(=O)OC)c1cccc(-c2c(F)cccc2OC)c1)n1cnc2ccccc2c1=O.

What is the InChIKey of Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?

The InChIKey is NBOFUIDMICDUHH-DQEYMECFSA-N. The full InChI is InChI=1S/C30H30FN3O5/c1-4-9-25(34-18-32-23-14-6-5-12-21(23)30(34)37)29(36)33-24(17-27(35)39-3)19-10-7-11-20(16-19)28-22(31)13-8-15-26(28)38-2/h5-8,10-16,18,24-25H,4,9,17H2,1-3H3,(H,33,36)/t24-,25-/m0/s1.

What are the key properties of Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate?

Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate has a molecular weight of 531.58 g/mol, XLogP of 4.97, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3S)-3-[3-(2-fluoro-6-methoxyphenyl)phenyl]-3-[[(2S)-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]propanoate is sourced from PubChem (CID 153352858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153352858 — identifiers, structure, computed properties (public domain)

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