(E)-3-(propan-2-ylamino)prop-2-enoic acid

C6H11NO2 — CID 20034161

IUPAC(E)-3-(propan-2-ylamino)prop-2-enoic acid
SMILESCC(C)N/C=C/C(=O)O
InChIInChI=1S/C6H11NO2/c1-5(2)7-4-3-6(8)9/h3-5,7H,1-2H3,(H,8,9)/b4-3+
InChIKeyRJUHFSLJGRPULP-ONEGZZNKSA-N
MW129.16 g/mol
LogP1.40
Rot. Bonds3

About (E)-3-(propan-2-ylamino)prop-2-enoic acid

(E)-3-(propan-2-ylamino)prop-2-enoic acid (PubChem CID 20034161) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (E)-3-(propan-2-ylamino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(propan-2-ylamino)prop-2-enoic acid
PubChem CID20034161
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(E)-3-(propan-2-ylamino)prop-2-enoic acid
SMILESCC(C)N/C=C/C(=O)O
InChIInChI=1S/C6H11NO2/c1-5(2)7-4-3-6(8)9/h3-5,7H,1-2H3,(H,8,9)/b4-3+
InChIKeyRJUHFSLJGRPULP-ONEGZZNKSA-N
XLogP1.40
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity118

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.40
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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Related Compounds

3-(Cyclopropylamino)acrylic acid
CID 6278565
N-propan-2-ylpropan-2-amine;prop-2-enoic acid
CID 44150155
CID 170852351
CID 170852351
(E)-3-(methylamino)prop-2-enoic acid
CID 10192559
N-ethenylacetamide;prop-2-enoic acid
CID 87974681
(E)-3-(4,4,4-trifluorobutan-2-ylamino)prop-2-enoic acid
CID 105942342
(E)-3-(2-fluoroethylamino)prop-2-enoic acid
CID 130504682
(E)-3-(1,1,1-trifluoropropan-2-ylamino)prop-2-enoic acid
CID 131242265
(E)-3-(1,1-difluoropropan-2-ylamino)prop-2-enoic acid
CID 131243038
3-Acetamidoprop-2-enoic acid
CID 246752
3-(Cyclopropylamino)prop-2-enoic acid
CID 5127861
(Z)-3-acetamidoprop-2-enoic acid
CID 5356531

Frequently Asked Questions

What is the IUPAC name of (E)-3-(propan-2-ylamino)prop-2-enoic acid?
The IUPAC name of (E)-3-(propan-2-ylamino)prop-2-enoic acid (CID 20034161) is (E)-3-(propan-2-ylamino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(propan-2-ylamino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(propan-2-ylamino)prop-2-enoic acid is CC(C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(propan-2-ylamino)prop-2-enoic acid?
The InChIKey is RJUHFSLJGRPULP-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5(2)7-4-3-6(8)9/h3-5,7H,1-2H3,(H,8,9)/b4-3+.
What are the key properties of (E)-3-(propan-2-ylamino)prop-2-enoic acid?
(E)-3-(propan-2-ylamino)prop-2-enoic acid has a molecular weight of 129.16 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(propan-2-ylamino)prop-2-enoic acid is sourced from PubChem (CID 20034161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).