(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid

C26H27F2NO10 — CID 87055725

IUPAC(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
SMILESN[C@@H](CC(F)(F)CC1CC1)C(=O)O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C8H13F2NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;9-8(10,3-5-1-2-5)4-6(11)7(12)13/h1-10,13-14H,(H,19,20)(H,21,22);5-6H,1-4,11H2,(H,12,13)/t13-,14-;6-/m10/s1
InChIKeyANLVYIQWGRASKU-CMVOAACZSA-N
MW551.50 g/mol
LogP2.83
Rot. Bonds12

About (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid

(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid (PubChem CID 87055725) has the molecular formula C26H27F2NO10 and a molecular weight of 551.50 g/mol. Its IUPAC name is (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
PubChem CID87055725
Molecular FormulaC26H27F2NO10
Molecular Weight551.50 g/mol
Exact Mass551.16
IUPAC Name(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
SMILESN[C@@H](CC(F)(F)CC1CC1)C(=O)O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C8H13F2NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;9-8(10,3-5-1-2-5)4-6(11)7(12)13/h1-10,13-14H,(H,19,20)(H,21,22);5-6H,1-4,11H2,(H,12,13)/t13-,14-;6-/m10/s1
InChIKeyANLVYIQWGRASKU-CMVOAACZSA-N
XLogP2.83
TPSA190.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
The IUPAC name of (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid (CID 87055725) is (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid.
What is the SMILES notation for (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
The canonical SMILES for (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid is N[C@@H](CC(F)(F)CC1CC1)C(=O)O.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
The InChIKey is ANLVYIQWGRASKU-CMVOAACZSA-N. The full InChI is InChI=1S/C18H14O8.C8H13F2NO2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;9-8(10,3-5-1-2-5)4-6(11)7(12)13/h1-10,13-14H,(H,19,20)(H,21,22);5-6H,1-4,11H2,(H,12,13)/t13-,14-;6-/m10/s1.
What are the key properties of (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid?
(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid has a molecular weight of 551.50 g/mol, XLogP of 2.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid is sourced from PubChem (CID 87055725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).