3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid

C9H13NO4 — CID 77113678

IUPAC3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid
SMILESCC=CC=CC(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-2-3-4-5-8(12)10-6-7(11)9(13)14/h2-5,7,11H,6H2,1H3,(H,10,12)(H,13,14)
InChIKeyUKVRIVHXCXQSLY-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.32
Rot. Bonds5

About 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid

3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid (PubChem CID 77113678) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid
PubChem CID77113678
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid
SMILESCC=CC=CC(=O)NCC(O)C(=O)O
InChIInChI=1S/C9H13NO4/c1-2-3-4-5-8(12)10-6-7(11)9(13)14/h2-5,7,11H,6H2,1H3,(H,10,12)(H,13,14)
InChIKeyUKVRIVHXCXQSLY-UHFFFAOYSA-N
XLogP-0.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.32
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 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid?
The IUPAC name of 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid (CID 77113678) is 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid is CC=CC=CC(=O)NCC(O)C(=O)O.
What is the InChIKey of 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid?
The InChIKey is UKVRIVHXCXQSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-2-3-4-5-8(12)10-6-7(11)9(13)14/h2-5,7,11H,6H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid?
3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid has a molecular weight of 199.21 g/mol, XLogP of -0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hexa-2,4-dienoylamino)-2-hydroxypropanoic acid is sourced from PubChem (CID 77113678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).