(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

C19H29FN3O4P — CID 126748608

About (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (PubChem CID 126748608) has the molecular formula C19H29FN3O4P and a molecular weight of 413.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 126748608
• Molecular Formula: C19H29FN3O4P
• Molecular Weight: 413.43 g/mol
• Exact Mass: 413.19
• IUPAC Name: (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NP)C(C)C)C(=O)O
• InChI: InChI=1S/C19H29FN3O4P/c1-10(2)15(23-28)18(25)21-14(9-12-5-7-13(20)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,28H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1
• InChIKey: QRYHFZDVNFSMPS-JYJNAYRXSA-N
• XLogP: 1.48
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.43
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid (CID 126748608) is (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NP)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

The InChIKey is QRYHFZDVNFSMPS-JYJNAYRXSA-N. The full InChI is InChI=1S/C19H29FN3O4P/c1-10(2)15(23-28)18(25)21-14(9-12-5-7-13(20)8-6-12)17(24)22-16(11(3)4)19(26)27/h5-8,10-11,14-16,23H,9,28H2,1-4H3,(H,21,25)(H,22,24)(H,26,27)/t14-,15-,16-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid has a molecular weight of 413.43 g/mol, XLogP of 1.48, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-(4-fluorophenyl)-2-[[(2S)-3-methyl-2-(phosphanylamino)butanoyl]amino]propanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 126748608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).