4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid

C7H11NO5 — CID 77114127

IUPAC4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC(O)CO
InChIInChI=1S/C7H11NO5/c9-4-5(10)3-8-6(11)1-2-7(12)13/h1-2,5,9-10H,3-4H2,(H,8,11)(H,12,13)
InChIKeyGFKUFVNNUFUVNS-UHFFFAOYSA-N
MW189.17 g/mol
LogP-1.90
Rot. Bonds5

About 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid

4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid (PubChem CID 77114127) has the molecular formula C7H11NO5 and a molecular weight of 189.17 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid
PubChem CID77114127
Molecular FormulaC7H11NO5
Molecular Weight189.17 g/mol
Exact Mass189.06
IUPAC Name4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)NCC(O)CO
InChIInChI=1S/C7H11NO5/c9-4-5(10)3-8-6(11)1-2-7(12)13/h1-2,5,9-10H,3-4H2,(H,8,11)(H,12,13)
InChIKeyGFKUFVNNUFUVNS-UHFFFAOYSA-N
XLogP-1.90
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid (CID 77114127) is 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)NCC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid?
The InChIKey is GFKUFVNNUFUVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5/c9-4-5(10)3-8-6(11)1-2-7(12)13/h1-2,5,9-10H,3-4H2,(H,8,11)(H,12,13).
What are the key properties of 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid?
4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid has a molecular weight of 189.17 g/mol, XLogP of -1.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 77114127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).