(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid

C11H19NO7 — CID 174005749

IUPAC(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid
SMILESCC(=O)N[C@@H](C)C(O)/C=C(\OC[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H19NO7/c1-6(12-7(2)14)9(16)3-10(11(17)18)19-5-8(15)4-13/h3,6,8-9,13,15-16H,4-5H2,1-2H3,(H,12,14)(H,17,18)/b10-3-/t6-,8+,9?/m0/s1
InChIKeyJFLMTTPLYWKMIR-MAXIORFDSA-N
MW277.27 g/mol
LogP-1.79
Rot. Bonds8

About (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid

(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid (PubChem CID 174005749) has the molecular formula C11H19NO7 and a molecular weight of 277.27 g/mol. Its IUPAC name is (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid.

Molecular Properties

Compound Name(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid
PubChem CID174005749
Molecular FormulaC11H19NO7
Molecular Weight277.27 g/mol
Exact Mass277.12
IUPAC Name(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid
SMILESCC(=O)N[C@@H](C)C(O)/C=C(\OC[C@H](O)CO)C(=O)O
InChIInChI=1S/C11H19NO7/c1-6(12-7(2)14)9(16)3-10(11(17)18)19-5-8(15)4-13/h3,6,8-9,13,15-16H,4-5H2,1-2H3,(H,12,14)(H,17,18)/b10-3-/t6-,8+,9?/m0/s1
InChIKeyJFLMTTPLYWKMIR-MAXIORFDSA-N
XLogP-1.79
TPSA136.32 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid?
The IUPAC name of (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid (CID 174005749) is (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid.
What is the SMILES notation for (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid?
The canonical SMILES for (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid is CC(=O)N[C@@H](C)C(O)/C=C(\OC[C@H](O)CO)C(=O)O.
What is the InChIKey of (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid?
The InChIKey is JFLMTTPLYWKMIR-MAXIORFDSA-N. The full InChI is InChI=1S/C11H19NO7/c1-6(12-7(2)14)9(16)3-10(11(17)18)19-5-8(15)4-13/h3,6,8-9,13,15-16H,4-5H2,1-2H3,(H,12,14)(H,17,18)/b10-3-/t6-,8+,9?/m0/s1.
What are the key properties of (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid?
(Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid has a molecular weight of 277.27 g/mol, XLogP of -1.79, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,5S)-5-acetamido-2-[(2R)-2,3-dihydroxypropoxy]-4-hydroxyhex-2-enoic acid is sourced from PubChem (CID 174005749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).