(E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid

C7H13NO4 — CID 103253320

IUPAC(E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid
SMILESCOCC(O)CN/C=C/C(=O)O
InChIInChI=1S/C7H13NO4/c1-12-5-6(9)4-8-3-2-7(10)11/h2-3,6,8-9H,4-5H2,1H3,(H,10,11)/b3-2+
InChIKeyYZYGEQKJUPXBJW-NSCUHMNNSA-N
MW175.18 g/mol
LogP-0.82
Rot. Bonds6

About (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid

(E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid (PubChem CID 103253320) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid
PubChem CID103253320
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Name(E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid
SMILESCOCC(O)CN/C=C/C(=O)O
InChIInChI=1S/C7H13NO4/c1-12-5-6(9)4-8-3-2-7(10)11/h2-3,6,8-9H,4-5H2,1H3,(H,10,11)/b3-2+
InChIKeyYZYGEQKJUPXBJW-NSCUHMNNSA-N
XLogP-0.82
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 5-0.82
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)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid (CID 103253320) is (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid is COCC(O)CN/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid?
The InChIKey is YZYGEQKJUPXBJW-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H13NO4/c1-12-5-6(9)4-8-3-2-7(10)11/h2-3,6,8-9H,4-5H2,1H3,(H,10,11)/b3-2+.
What are the key properties of (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid?
(E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid has a molecular weight of 175.18 g/mol, XLogP of -0.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2-hydroxy-3-methoxypropyl)amino]prop-2-enoic acid is sourced from PubChem (CID 103253320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).