(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid

C10H19NO4 — CID 87444574

IUPAC(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid
SMILESCC(O)CN(C/C=C/C(=O)O)CC(C)O
InChIInChI=1S/C10H19NO4/c1-8(12)6-11(7-9(2)13)5-3-4-10(14)15/h3-4,8-9,12-13H,5-7H2,1-2H3,(H,14,15)/b4-3+
InChIKeyHITRPKLBMXMPBO-ONEGZZNKSA-N
MW217.27 g/mol
LogP-0.31
Rot. Bonds7

About (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid

(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid (PubChem CID 87444574) has the molecular formula C10H19NO4 and a molecular weight of 217.27 g/mol. Its IUPAC name is (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid
PubChem CID87444574
Molecular FormulaC10H19NO4
Molecular Weight217.27 g/mol
Exact Mass217.13
IUPAC Name(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid
SMILESCC(O)CN(C/C=C/C(=O)O)CC(C)O
InChIInChI=1S/C10H19NO4/c1-8(12)6-11(7-9(2)13)5-3-4-10(14)15/h3-4,8-9,12-13H,5-7H2,1-2H3,(H,14,15)/b4-3+
InChIKeyHITRPKLBMXMPBO-ONEGZZNKSA-N
XLogP-0.31
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
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-[bis(2-hydroxypropyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid (CID 87444574) is (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid is CC(O)CN(C/C=C/C(=O)O)CC(C)O.
What is the InChIKey of (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid?
The InChIKey is HITRPKLBMXMPBO-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H19NO4/c1-8(12)6-11(7-9(2)13)5-3-4-10(14)15/h3-4,8-9,12-13H,5-7H2,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid?
(E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid has a molecular weight of 217.27 g/mol, XLogP of -0.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[bis(2-hydroxypropyl)amino]but-2-enoic acid is sourced from PubChem (CID 87444574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).