4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid

C10H19NO3 — CID 76940634

IUPAC4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid
SMILESCC(C)N(CC=CC(=O)O)CCCO
InChIInChI=1S/C10H19NO3/c1-9(2)11(7-4-8-12)6-3-5-10(13)14/h3,5,9,12H,4,6-8H2,1-2H3,(H,13,14)
InChIKeyMFGOYDDQLISWLD-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.72
Rot. Bonds7

About 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid

4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid (PubChem CID 76940634) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid
PubChem CID76940634
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid
SMILESCC(C)N(CC=CC(=O)O)CCCO
InChIInChI=1S/C10H19NO3/c1-9(2)11(7-4-8-12)6-3-5-10(13)14/h3,5,9,12H,4,6-8H2,1-2H3,(H,13,14)
InChIKeyMFGOYDDQLISWLD-UHFFFAOYSA-N
XLogP0.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid?
The IUPAC name of 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid (CID 76940634) is 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid.
What is the SMILES notation for 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid?
The canonical SMILES for 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid is CC(C)N(CC=CC(=O)O)CCCO.
What is the InChIKey of 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid?
The InChIKey is MFGOYDDQLISWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-9(2)11(7-4-8-12)6-3-5-10(13)14/h3,5,9,12H,4,6-8H2,1-2H3,(H,13,14).
What are the key properties of 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid?
4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid has a molecular weight of 201.27 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-hydroxypropyl(propan-2-yl)amino]but-2-enoic acid is sourced from PubChem (CID 76940634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).