(Z)-3-(propylamino)but-2-enoic acid

C7H13NO2 — CID 150053751

IUPAC(Z)-3-(propylamino)but-2-enoic acid
SMILESCCCN/C(C)=C\C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-4-8-6(2)5-7(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/b6-5-
InChIKeyDLVSBVHEVIUCBT-WAYWQWQTSA-N
MW143.19 g/mol
LogP0.97
Rot. Bonds4

About (Z)-3-(propylamino)but-2-enoic acid

(Z)-3-(propylamino)but-2-enoic acid (PubChem CID 150053751) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (Z)-3-(propylamino)but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(propylamino)but-2-enoic acid
PubChem CID150053751
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(Z)-3-(propylamino)but-2-enoic acid
SMILESCCCN/C(C)=C\C(=O)O
InChIInChI=1S/C7H13NO2/c1-3-4-8-6(2)5-7(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/b6-5-
InChIKeyDLVSBVHEVIUCBT-WAYWQWQTSA-N
XLogP0.97
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.97
H-Bond Donors ≤ 52
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 (Z)-3-(propylamino)but-2-enoic acid?
The IUPAC name of (Z)-3-(propylamino)but-2-enoic acid (CID 150053751) is (Z)-3-(propylamino)but-2-enoic acid.
What is the SMILES notation for (Z)-3-(propylamino)but-2-enoic acid?
The canonical SMILES for (Z)-3-(propylamino)but-2-enoic acid is CCCN/C(C)=C\C(=O)O.
What is the InChIKey of (Z)-3-(propylamino)but-2-enoic acid?
The InChIKey is DLVSBVHEVIUCBT-WAYWQWQTSA-N. The full InChI is InChI=1S/C7H13NO2/c1-3-4-8-6(2)5-7(9)10/h5,8H,3-4H2,1-2H3,(H,9,10)/b6-5-.
What are the key properties of (Z)-3-(propylamino)but-2-enoic acid?
(Z)-3-(propylamino)but-2-enoic acid has a molecular weight of 143.19 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(propylamino)but-2-enoic acid is sourced from PubChem (CID 150053751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).