(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C18H23F2NO8 — CID 159035092

IUPAC(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1NCc1ccccc1
InChIInChI=1S/C18H23F2NO8/c19-16-13(21-7-9-4-2-1-3-5-9)10(6-12(24)25)15(14(26)11(23)8-22)29-18(16,20)17(27)28/h1-5,10-11,13-16,21-23,26H,6-8H2,(H,24,25)(H,27,28)/t10-,11-,13+,14-,15?,16?,18-/m1/s1
InChIKeyJVJBDFKEIPNBEA-YJMFNSQPSA-N
MW419.38 g/mol
LogP-0.56
Rot. Bonds9

About (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 159035092) has the molecular formula C18H23F2NO8 and a molecular weight of 419.38 g/mol. Its IUPAC name is (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID159035092
Molecular FormulaC18H23F2NO8
Molecular Weight419.38 g/mol
Exact Mass419.14
IUPAC Name(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESO=C(O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1NCc1ccccc1
InChIInChI=1S/C18H23F2NO8/c19-16-13(21-7-9-4-2-1-3-5-9)10(6-12(24)25)15(14(26)11(23)8-22)29-18(16,20)17(27)28/h1-5,10-11,13-16,21-23,26H,6-8H2,(H,24,25)(H,27,28)/t10-,11-,13+,14-,15?,16?,18-/m1/s1
InChIKeyJVJBDFKEIPNBEA-YJMFNSQPSA-N
XLogP-0.56
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.38
LogP ≤ 5-0.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(2R)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67995658
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2R)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67995661
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67996151
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(2S)-2,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67996153
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996160
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-(2,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996162
(5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996477
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1,3-dihydroxypropyl]oxane-2-carboxylic acid
CID 67996478
(2S,5R,6R)-5-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-(1,3-dihydroxypropyl)oxane-2-carboxylic acid
CID 67996481
(2R,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68103585
(2S,5R,6R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(2-hydroxyethyl)oxane-2-carboxylic acid
CID 69184319
(2R,3S,5R)-5-acetamido-4-(benzylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360402

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 159035092) is (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is O=C(O)C[C@H]1C([C@H](O)[C@H](O)CO)O[C@@](F)(C(=O)O)C(F)[C@H]1NCc1ccccc1.
What is the InChIKey of (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is JVJBDFKEIPNBEA-YJMFNSQPSA-N. The full InChI is InChI=1S/C18H23F2NO8/c19-16-13(21-7-9-4-2-1-3-5-9)10(6-12(24)25)15(14(26)11(23)8-22)29-18(16,20)17(27)28/h1-5,10-11,13-16,21-23,26H,6-8H2,(H,24,25)(H,27,28)/t10-,11-,13+,14-,15?,16?,18-/m1/s1.
What are the key properties of (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 419.38 g/mol, XLogP of -0.56, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-(benzylamino)-5-(carboxymethyl)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 159035092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).