(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid

C21H29NO8 — CID 53309739

IUPAC(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COCc2ccccc2)O1
InChIInChI=1S/C21H29NO8/c1-3-9-21(20(27)28)10-15(24)17(22-13(2)23)19(30-21)18(26)16(25)12-29-11-14-7-5-4-6-8-14/h3-8,15-19,24-26H,1,9-12H2,2H3,(H,22,23)(H,27,28)/t15-,16+,17+,18+,19+,21+/m0/s1
InChIKeyDHDUAOOSWWESTE-YKFXCJJJSA-N
MW423.46 g/mol
LogP-0.02
Rot. Bonds10

About (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid

(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid (PubChem CID 53309739) has the molecular formula C21H29NO8 and a molecular weight of 423.46 g/mol. Its IUPAC name is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid
PubChem CID53309739
Molecular FormulaC21H29NO8
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid
SMILESC=CC[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COCc2ccccc2)O1
InChIInChI=1S/C21H29NO8/c1-3-9-21(20(27)28)10-15(24)17(22-13(2)23)19(30-21)18(26)16(25)12-29-11-14-7-5-4-6-8-14/h3-8,15-19,24-26H,1,9-12H2,2H3,(H,22,23)(H,27,28)/t15-,16+,17+,18+,19+,21+/m0/s1
InChIKeyDHDUAOOSWWESTE-YKFXCJJJSA-N
XLogP-0.02
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid with MolForge

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Related Compounds

methyl (2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-phenylmethoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71312836
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-prop-2-enoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 14072189
sodium (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-4-hydroxy-2-phenylmethoxyoxane-2-carboxylate
CID 52946142
(2S,4S,5R,6R)-2-[(1S,2R)-1-[(2R,3R,4S,6R)-3-acetamido-6-carboxy-4-hydroxy-6-(2-trimethylsilylethoxy)oxan-2-yl]-1-hydroxy-3-phenylmethoxypropan-2-yl]oxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 11051050
(2S,4R,5R)-2,4-dihydroxy-5-[(2-phenylmethoxyacetyl)amino]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 135070479
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(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
(2S,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-(4-methylphenyl)sulfinyloxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 71158688
(2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 18665396
(2R,4S,5R,6R)-5-acetamido-6-[(1S,2R)-1,2-dihydroxy-3-phosphonooxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 165361793
N-[(2S,3S,4R,5R,6R)-4,5-dihydroxy-6-(1-hydroxy-2-phenylethyl)-2-phenylmethoxy-4-prop-2-enyloxan-3-yl]acetamide
CID 57186427

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid?
The IUPAC name of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid (CID 53309739) is (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid.
What is the SMILES notation for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid?
The canonical SMILES for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid is C=CC[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COCc2ccccc2)O1.
What is the InChIKey of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid?
The InChIKey is DHDUAOOSWWESTE-YKFXCJJJSA-N. The full InChI is InChI=1S/C21H29NO8/c1-3-9-21(20(27)28)10-15(24)17(22-13(2)23)19(30-21)18(26)16(25)12-29-11-14-7-5-4-6-8-14/h3-8,15-19,24-26H,1,9-12H2,2H3,(H,22,23)(H,27,28)/t15-,16+,17+,18+,19+,21+/m0/s1.
What are the key properties of (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid?
(2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid has a molecular weight of 423.46 g/mol, XLogP of -0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-phenylmethoxypropyl]-4-hydroxy-2-prop-2-enyloxane-2-carboxylic acid is sourced from PubChem (CID 53309739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).