3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid

C9H13NO3 — CID 54488764

IUPAC3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid
SMILESC=CC(=O)N(C=CC(=O)O)C(C)C
InChIInChI=1S/C9H13NO3/c1-4-8(11)10(7(2)3)6-5-9(12)13/h4-7H,1H2,2-3H3,(H,12,13)
InChIKeyXUGKPXIQZPNCMJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.01
Rot. Bonds4

About 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid

3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid (PubChem CID 54488764) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid
PubChem CID54488764
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid
SMILESC=CC(=O)N(C=CC(=O)O)C(C)C
InChIInChI=1S/C9H13NO3/c1-4-8(11)10(7(2)3)6-5-9(12)13/h4-7H,1H2,2-3H3,(H,12,13)
InChIKeyXUGKPXIQZPNCMJ-UHFFFAOYSA-N
XLogP1.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid?
The IUPAC name of 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid (CID 54488764) is 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid.
What is the SMILES notation for 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid?
The canonical SMILES for 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid is C=CC(=O)N(C=CC(=O)O)C(C)C.
What is the InChIKey of 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid?
The InChIKey is XUGKPXIQZPNCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-8(11)10(7(2)3)6-5-9(12)13/h4-7H,1H2,2-3H3,(H,12,13).
What are the key properties of 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid?
3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(prop-2-enoyl)amino]prop-2-enoic acid is sourced from PubChem (CID 54488764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).