prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

C12H19NO9 — CID 25175013

IUPACprop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESC=CC(=O)OC(=O)[C@]1(O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H19NO9/c1-2-7(17)21-11(19)12(20)3-5(15)8(13)10(22-12)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,20H,1,3-4,13H2/t5-,6+,8+,9+,10+,12-/m0/s1
InChIKeyJSTVECRHUMEIMZ-BVKYVCSXSA-N
MW321.28 g/mol
LogP-3.88
Rot. Bonds5

About prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate

prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (PubChem CID 25175013) has the molecular formula C12H19NO9 and a molecular weight of 321.28 g/mol. Its IUPAC name is prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.

Molecular Properties

Compound Nameprop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
PubChem CID25175013
Molecular FormulaC12H19NO9
Molecular Weight321.28 g/mol
Exact Mass321.11
IUPAC Nameprop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
SMILESC=CC(=O)OC(=O)[C@]1(O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C12H19NO9/c1-2-7(17)21-11(19)12(20)3-5(15)8(13)10(22-12)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,20H,1,3-4,13H2/t5-,6+,8+,9+,10+,12-/m0/s1
InChIKeyJSTVECRHUMEIMZ-BVKYVCSXSA-N
XLogP-3.88
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.28
LogP ≤ 5-3.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The IUPAC name of prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate (CID 25175013) is prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate.
What is the SMILES notation for prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The canonical SMILES for prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is C=CC(=O)OC(=O)[C@]1(O)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
The InChIKey is JSTVECRHUMEIMZ-BVKYVCSXSA-N. The full InChI is InChI=1S/C12H19NO9/c1-2-7(17)21-11(19)12(20)3-5(15)8(13)10(22-12)9(18)6(16)4-14/h2,5-6,8-10,14-16,18,20H,1,3-4,13H2/t5-,6+,8+,9+,10+,12-/m0/s1.
What are the key properties of prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate?
prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate has a molecular weight of 321.28 g/mol, XLogP of -3.88, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl (2S,4S,5R,6R)-5-amino-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 25175013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).