(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid

C17H27F2N3O8 — CID 90360386

IUPAC(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
SMILESC=C(N)NC1[C@@H](NC(C)=O)C([C@H](O)[C@H](O)COC(=O)CCC)O[C@@](F)(C(=O)O)[C@H]1F
InChIInChI=1S/C17H27F2N3O8/c1-4-5-10(25)29-6-9(24)13(26)14-11(22-8(3)23)12(21-7(2)20)15(18)17(19,30-14)16(27)28/h9,11-15,21,24,26H,2,4-6,20H2,1,3H3,(H,22,23)(H,27,28)/t9-,11-,12?,13-,14?,15+,17-/m1/s1
InChIKeyUSTIEZVWRDHCGB-RWWJRZDMSA-N
MW439.41 g/mol
LogP-1.57
Rot. Bonds10

About (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid

(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid (PubChem CID 90360386) has the molecular formula C17H27F2N3O8 and a molecular weight of 439.41 g/mol. Its IUPAC name is (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
PubChem CID90360386
Molecular FormulaC17H27F2N3O8
Molecular Weight439.41 g/mol
Exact Mass439.18
IUPAC Name(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid
SMILESC=C(N)NC1[C@@H](NC(C)=O)C([C@H](O)[C@H](O)COC(=O)CCC)O[C@@](F)(C(=O)O)[C@H]1F
InChIInChI=1S/C17H27F2N3O8/c1-4-5-10(25)29-6-9(24)13(26)14-11(22-8(3)23)12(21-7(2)20)15(18)17(19,30-14)16(27)28/h9,11-15,21,24,26H,2,4-6,20H2,1,3H3,(H,22,23)(H,27,28)/t9-,11-,12?,13-,14?,15+,17-/m1/s1
InChIKeyUSTIEZVWRDHCGB-RWWJRZDMSA-N
XLogP-1.57
TPSA180.44 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 5-1.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid with MolForge

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Related Compounds

6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluoro-4,5-dimethyloxane-2-carboxylic acid;hydrochloride
CID 161422535
(2R,4S,5R)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-4-(diaminomethylideneamino)-2,3-difluoro-5-(2-oxopropyl)oxane-2-carboxylic acid
CID 146794377
5-amino-4-(1-aminoethenylamino)-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360413
5-acetamido-4-(diaminomethylideneamino)-2,3-difluoro-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 75576308
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-6-[(1R,2R)-1,2-dihydroxy-3-methoxycarbonyloxypropyl]-2,3-difluorooxane-2-carboxylate
CID 118736942
(2R,3S,5R)-5-acetamido-4-azido-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 90360377
methyl (2R,3R,4R,5R,6R)-5-acetamido-4-amino-2,3-difluoro-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118736817
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate
CID 101350653
(4R,5R,6R)-5-acetamido-2,3-difluoro-4-[5-(methoxymethyl)triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 118933907

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid?
The IUPAC name of (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid (CID 90360386) is (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid.
What is the SMILES notation for (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid?
The canonical SMILES for (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid is C=C(N)NC1[C@@H](NC(C)=O)C([C@H](O)[C@H](O)COC(=O)CCC)O[C@@](F)(C(=O)O)[C@H]1F.
What is the InChIKey of (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid?
The InChIKey is USTIEZVWRDHCGB-RWWJRZDMSA-N. The full InChI is InChI=1S/C17H27F2N3O8/c1-4-5-10(25)29-6-9(24)13(26)14-11(22-8(3)23)12(21-7(2)20)15(18)17(19,30-14)16(27)28/h9,11-15,21,24,26H,2,4-6,20H2,1,3H3,(H,22,23)(H,27,28)/t9-,11-,12?,13-,14?,15+,17-/m1/s1.
What are the key properties of (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid?
(2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid has a molecular weight of 439.41 g/mol, XLogP of -1.57, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-acetamido-4-(1-aminoethenylamino)-6-[(1R,2R)-3-butanoyloxy-1,2-dihydroxypropyl]-2,3-difluorooxane-2-carboxylic acid is sourced from PubChem (CID 90360386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).