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

C16H27F2N3O10 — CID 58004524

IUPAC(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C16H27F2N3O10/c1-6(13(27)28)21-12(26)7(19)3-2-4-20-14(29)15(17,18)16(30)11(25)10(24)9(23)8(5-22)31-16/h6-11,22-25,30H,2-5,19H2,1H3,(H,20,29)(H,21,26)(H,27,28)/t6-,7-,8+,9-,10-,11+,16+/m0/s1
InChIKeyYUZJFRTVBBKLTM-BGFZTMSQSA-N
MW459.40 g/mol
LogP-4.40
Rot. Bonds10

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

(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 58004524) has the molecular formula C16H27F2N3O10 and a molecular weight of 459.40 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID58004524
Molecular FormulaC16H27F2N3O10
Molecular Weight459.40 g/mol
Exact Mass459.17
IUPAC Name(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCNC(=O)C(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C(=O)O
InChIInChI=1S/C16H27F2N3O10/c1-6(13(27)28)21-12(26)7(19)3-2-4-20-14(29)15(17,18)16(30)11(25)10(24)9(23)8(5-22)31-16/h6-11,22-25,30H,2-5,19H2,1H3,(H,20,29)(H,21,26)(H,27,28)/t6-,7-,8+,9-,10-,11+,16+/m0/s1
InChIKeyYUZJFRTVBBKLTM-BGFZTMSQSA-N
XLogP-4.40
TPSA231.90 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.40
LogP ≤ 5-4.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid (CID 58004524) is (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid is C[C@H](NC(=O)[C@@H](N)CCCNC(=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-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is YUZJFRTVBBKLTM-BGFZTMSQSA-N. The full InChI is InChI=1S/C16H27F2N3O10/c1-6(13(27)28)21-12(26)7(19)3-2-4-20-14(29)15(17,18)16(30)11(25)10(24)9(23)8(5-22)31-16/h6-11,22-25,30H,2-5,19H2,1H3,(H,20,29)(H,21,26)(H,27,28)/t6-,7-,8+,9-,10-,11+,16+/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 459.40 g/mol, XLogP of -4.40, 10 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-5-[[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 58004524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).