(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid

C34H30FN3O3S — CID 121406766

About (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid

(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid (PubChem CID 121406766) has the molecular formula C34H30FN3O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• PubChem CID: 121406766
• Molecular Formula: C34H30FN3O3S
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.20
• IUPAC Name: (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid
• SMILES: CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccccc5)c(F)c4)cn3)cc2)C(=O)O)s1
• InChI: InChI=1S/C34H30FN3O3S/c1-34(2,3)30-16-15-29(42-30)32(39)38-28(33(40)41)17-21-9-11-23(12-10-21)31-36-19-25(20-37-31)24-13-14-26(27(35)18-24)22-7-5-4-6-8-22/h4-16,18-20,28H,17H2,1-3H3,(H,38,39)(H,40,41)/t28-/m0/s1
• InChIKey: RPXKILCKWGLISQ-NDEPHWFRSA-N
• XLogP: 7.40
• TPSA: 92.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid (CID 121406766) is (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid is CC(C)(C)c1ccc(C(=O)N[C@@H](Cc2ccc(-c3ncc(-c4ccc(-c5ccccc5)c(F)c4)cn3)cc2)C(=O)O)s1.

What is the InChIKey of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

The InChIKey is RPXKILCKWGLISQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H30FN3O3S/c1-34(2,3)30-16-15-29(42-30)32(39)38-28(33(40)41)17-21-9-11-23(12-10-21)31-36-19-25(20-37-31)24-13-14-26(27(35)18-24)22-7-5-4-6-8-22/h4-16,18-20,28H,17H2,1-3H3,(H,38,39)(H,40,41)/t28-/m0/s1.

What are the key properties of (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid?

(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid has a molecular weight of 579.70 g/mol, XLogP of 7.40, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(3-fluoro-4-phenylphenyl)pyrimidin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 121406766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).