(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid

C8H15NO4 — CID 20549688

IUPAC(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNC(CO)CCO
InChIInChI=1S/C8H15NO4/c10-5-3-7(6-11)9-4-1-2-8(12)13/h1-2,7,9-11H,3-6H2,(H,12,13)/b2-1+
InChIKeyDOPJDTMPIBYFBC-OWOJBTEDSA-N
MW189.21 g/mol
LogP-1.04
Rot. Bonds7

About (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid

(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid (PubChem CID 20549688) has the molecular formula C8H15NO4 and a molecular weight of 189.21 g/mol. Its IUPAC name is (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid
PubChem CID20549688
Molecular FormulaC8H15NO4
Molecular Weight189.21 g/mol
Exact Mass189.10
IUPAC Name(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNC(CO)CCO
InChIInChI=1S/C8H15NO4/c10-5-3-7(6-11)9-4-1-2-8(12)13/h1-2,7,9-11H,3-6H2,(H,12,13)/b2-1+
InChIKeyDOPJDTMPIBYFBC-OWOJBTEDSA-N
XLogP-1.04
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.21
LogP ≤ 5-1.04
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 (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid (CID 20549688) is (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid is O=C(O)/C=C/CNC(CO)CCO.
What is the InChIKey of (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid?
The InChIKey is DOPJDTMPIBYFBC-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H15NO4/c10-5-3-7(6-11)9-4-1-2-8(12)13/h1-2,7,9-11H,3-6H2,(H,12,13)/b2-1+.
What are the key properties of (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid?
(E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid has a molecular weight of 189.21 g/mol, XLogP of -1.04, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,4-dihydroxybutan-2-ylamino)but-2-enoic acid is sourced from PubChem (CID 20549688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).