(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid

C20H24F2N4O4 — CID 154206675

About (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid (PubChem CID 154206675) has the molecular formula C20H24F2N4O4 and a molecular weight of 422.43 g/mol. Its IUPAC name is (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 154206675
• Molecular Formula: C20H24F2N4O4
• Molecular Weight: 422.43 g/mol
• Exact Mass: 422.18
• IUPAC Name: (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1ncccn1)C(=O)O
• InChI: InChI=1S/C20H24F2N4O4/c1-11(2)18(19(29)30)26-17(28)10-16(27)15(25-20-23-4-3-5-24-20)8-12-6-13(21)9-14(22)7-12/h3-7,9,11,15-16,18,27H,8,10H2,1-2H3,(H,26,28)(H,29,30)(H,23,24,25)/t15-,16-,18-/m0/s1
• InChIKey: POJPHXVVQULBCG-BQFCYCMXSA-N
• XLogP: 1.75
• TPSA: 124.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.43
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid (CID 154206675) is (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)C[C@H](O)[C@H](Cc1cc(F)cc(F)c1)Nc1ncccn1)C(=O)O.

What is the InChIKey of (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid?

The InChIKey is POJPHXVVQULBCG-BQFCYCMXSA-N. The full InChI is InChI=1S/C20H24F2N4O4/c1-11(2)18(19(29)30)26-17(28)10-16(27)15(25-20-23-4-3-5-24-20)8-12-6-13(21)9-14(22)7-12/h3-7,9,11,15-16,18,27H,8,10H2,1-2H3,(H,26,28)(H,29,30)(H,23,24,25)/t15-,16-,18-/m0/s1.

What are the key properties of (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid has a molecular weight of 422.43 g/mol, XLogP of 1.75, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(3S,4S)-5-(3,5-difluorophenyl)-3-hydroxy-4-(pyrimidin-2-ylamino)pentanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 154206675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).