(3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid

C7H9NO5 — CID 146680857

IUPAC(3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid
SMILESNC(C(=O)O)/C(=C\C=C\O)C(=O)O
InChIInChI=1S/C7H9NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3,5,9H,8H2,(H,10,11)(H,12,13)/b3-1+,4-2+
InChIKeyZAJPJFKBQRHUOX-ZPUQHVIOSA-N
MW187.15 g/mol
LogP-0.52
Rot. Bonds4

About (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid

(3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid (PubChem CID 146680857) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid.

Molecular Properties

Compound Name(3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid
PubChem CID146680857
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid
SMILESNC(C(=O)O)/C(=C\C=C\O)C(=O)O
InChIInChI=1S/C7H9NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3,5,9H,8H2,(H,10,11)(H,12,13)/b3-1+,4-2+
InChIKeyZAJPJFKBQRHUOX-ZPUQHVIOSA-N
XLogP-0.52
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid?
The IUPAC name of (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid (CID 146680857) is (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid.
What is the SMILES notation for (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid?
The canonical SMILES for (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid is NC(C(=O)O)/C(=C\C=C\O)C(=O)O.
What is the InChIKey of (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid?
The InChIKey is ZAJPJFKBQRHUOX-ZPUQHVIOSA-N. The full InChI is InChI=1S/C7H9NO5/c8-5(7(12)13)4(6(10)11)2-1-3-9/h1-3,5,9H,8H2,(H,10,11)(H,12,13)/b3-1+,4-2+.
What are the key properties of (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid?
(3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid has a molecular weight of 187.15 g/mol, XLogP of -0.52, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-2-amino-3-[(E)-3-hydroxyprop-2-enylidene]butanedioic acid is sourced from PubChem (CID 146680857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).