(2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid

C17H29F2N3O10 — CID 58004511

About (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 58004511) has the molecular formula C17H29F2N3O10 and a molecular weight of 473.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 58004511
• Molecular Formula: C17H29F2N3O10
• Molecular Weight: 473.43 g/mol
• Exact Mass: 473.18
• IUPAC Name: (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
• InChI: InChI=1S/C17H29F2N3O10/c1-7(14(28)29)22-13(27)8(20)4-2-3-5-21-15(30)16(18,19)17(31)12(26)11(25)10(24)9(6-23)32-17/h7-12,23-26,31H,2-6,20H2,1H3,(H,21,30)(H,22,27)(H,28,29)/t7-,8-,9+,10-,11-,12+,17+/m0/s1
• InChIKey: PFVIFSZNWCEKLJ-LDFMZOPISA-N
• XLogP: -4.01
• TPSA: 231.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.43
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid (CID 58004511) is (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](N)CCCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is PFVIFSZNWCEKLJ-LDFMZOPISA-N. The full InChI is InChI=1S/C17H29F2N3O10/c1-7(14(28)29)22-13(27)8(20)4-2-3-5-21-15(30)16(18,19)17(31)12(26)11(25)10(24)9(6-23)32-17/h7-12,23-26,31H,2-6,20H2,1H3,(H,21,30)(H,22,27)(H,28,29)/t7-,8-,9+,10-,11-,12+,17+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 473.43 g/mol, XLogP of -4.01, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-6-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 58004511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).