(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid

C16H27F2N3O10 — CID 70948604

IUPAC(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCNC(=O)C(F)(F)[C@]1(O)O[C@@H](C(O)CO)[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)9(24)10(31-16)8(23)5-22/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
InChIKeyCPVSQOOVOKNBJA-GFNLPNCUSA-N
MW459.40 g/mol
LogP-4.40
Rot. Bonds11

About (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid (PubChem CID 70948604) 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-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid
PubChem CID70948604
Molecular FormulaC16H27F2N3O10
Molecular Weight459.40 g/mol
Exact Mass459.17
IUPAC Name(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid
SMILESC[C@H](NC(=O)[C@@H](N)CCCNC(=O)C(F)(F)[C@]1(O)O[C@@H](C(O)CO)[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)9(24)10(31-16)8(23)5-22/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
InChIKeyCPVSQOOVOKNBJA-GFNLPNCUSA-N
XLogP-4.40
TPSA231.90 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
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-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid (CID 70948604) is (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]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](C(O)CO)[C@H](O)[C@H]1O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid?
The InChIKey is CPVSQOOVOKNBJA-GFNLPNCUSA-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)9(24)10(31-16)8(23)5-22/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-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-amino-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid has a molecular weight of 459.40 g/mol, XLogP of -4.40, 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-5-[[2-[(2R,3R,4R,5S)-5-(1,2-dihydroxyethyl)-2,3,4-trihydroxyoxolan-2-yl]-2,2-difluoroacetyl]amino]pentanoyl]amino]propanoic acid is sourced from PubChem (CID 70948604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).