(E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid

C8H15NO3 — CID 103253102

IUPAC(E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid
SMILESCCC(C)(CO)N/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-8(2,6-10)9-5-4-7(11)12/h4-5,9-10H,3,6H2,1-2H3,(H,11,12)/b5-4+
InChIKeyNQTZDNDBDCKREE-SNAWJCMRSA-N
MW173.21 g/mol
LogP0.34
Rot. Bonds5

About (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid

(E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid (PubChem CID 103253102) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid
PubChem CID103253102
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid
SMILESCCC(C)(CO)N/C=C/C(=O)O
InChIInChI=1S/C8H15NO3/c1-3-8(2,6-10)9-5-4-7(11)12/h4-5,9-10H,3,6H2,1-2H3,(H,11,12)/b5-4+
InChIKeyNQTZDNDBDCKREE-SNAWJCMRSA-N
XLogP0.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.34
H-Bond Donors ≤ 53
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 (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid (CID 103253102) is (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid is CCC(C)(CO)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid?
The InChIKey is NQTZDNDBDCKREE-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-8(2,6-10)9-5-4-7(11)12/h4-5,9-10H,3,6H2,1-2H3,(H,11,12)/b5-4+.
What are the key properties of (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid?
(E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid has a molecular weight of 173.21 g/mol, XLogP of 0.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-hydroxy-2-methylbutan-2-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 103253102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).