(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid

C12H19NO4 — CID 54123942

IUPAC(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid
SMILESCC=C(C=CC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC
InChIInChI=1S/C12H19NO4/c1-4-9(5-2)6-7-10(15)13-11(8(3)14)12(16)17/h4,6-8,11,14H,5H2,1-3H3,(H,13,15)(H,16,17)/t8-,11+/m1/s1
InChIKeyNPQQHQVKJHLTJC-KCJUWKMLSA-N
MW241.29 g/mol
LogP0.85
Rot. Bonds6

About (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid

(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid (PubChem CID 54123942) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid
PubChem CID54123942
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid
SMILESCC=C(C=CC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC
InChIInChI=1S/C12H19NO4/c1-4-9(5-2)6-7-10(15)13-11(8(3)14)12(16)17/h4,6-8,11,14H,5H2,1-3H3,(H,13,15)(H,16,17)/t8-,11+/m1/s1
InChIKeyNPQQHQVKJHLTJC-KCJUWKMLSA-N
XLogP0.85
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid?
The IUPAC name of (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid (CID 54123942) is (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid?
The canonical SMILES for (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid is CC=C(C=CC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC.
What is the InChIKey of (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid?
The InChIKey is NPQQHQVKJHLTJC-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-9(5-2)6-7-10(15)13-11(8(3)14)12(16)17/h4,6-8,11,14H,5H2,1-3H3,(H,13,15)(H,16,17)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid?
(2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid has a molecular weight of 241.29 g/mol, XLogP of 0.85, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(4-ethylhexa-2,4-dienoylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 54123942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).