(2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid

C16H26ClF2N3O9 — CID 162563907

About (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 162563907) has the molecular formula C16H26ClF2N3O9 and a molecular weight of 477.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid
• PubChem CID: 162563907
• Molecular Formula: C16H26ClF2N3O9
• Molecular Weight: 477.85 g/mol
• Exact Mass: 477.13
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@H](C)NC(=O)C(CC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCl)C(=O)O
• InChI: InChI=1S/C16H26ClF2N3O9/c1-5(13(27)21-6(2)15(29)30)20-14(28)7(22-17)3-16(18,19)12-11(26)10(25)9(24)8(4-23)31-12/h5-12,22-26H,3-4H2,1-2H3,(H,20,28)(H,21,27)(H,29,30)/t5-,6-,7?,8+,9-,10-,11+,12+/m0/s1
• InChIKey: CRQWDVCDLSNLKK-ZWEBRPNYSA-N
• XLogP: -2.94
• TPSA: 197.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.85
LogP ≤ 5	-2.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid (CID 162563907) is (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@H](C)NC(=O)C(CC(F)(F)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)NCl)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid?

The InChIKey is CRQWDVCDLSNLKK-ZWEBRPNYSA-N. The full InChI is InChI=1S/C16H26ClF2N3O9/c1-5(13(27)21-6(2)15(29)30)20-14(28)7(22-17)3-16(18,19)12-11(26)10(25)9(24)8(4-23)31-12/h5-12,22-26H,3-4H2,1-2H3,(H,20,28)(H,21,27)(H,29,30)/t5-,6-,7?,8+,9-,10-,11+,12+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 477.85 g/mol, XLogP of -2.94, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-(chloroamino)-4,4-difluoro-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 162563907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).