2-(1-carboxyprop-2-enylamino)but-3-enoic acid

C8H11NO4 — CID 66821518

IUPAC2-(1-carboxyprop-2-enylamino)but-3-enoic acid
SMILESC=CC(NC(C=C)C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO4/c1-3-5(7(10)11)9-6(4-2)8(12)13/h3-6,9H,1-2H2,(H,10,11)(H,12,13)
InChIKeyKSLIHAZIWPNESU-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.15
Rot. Bonds6

About 2-(1-carboxyprop-2-enylamino)but-3-enoic acid

2-(1-carboxyprop-2-enylamino)but-3-enoic acid (PubChem CID 66821518) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(1-carboxyprop-2-enylamino)but-3-enoic acid.

Molecular Properties

Compound Name2-(1-carboxyprop-2-enylamino)but-3-enoic acid
PubChem CID66821518
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name2-(1-carboxyprop-2-enylamino)but-3-enoic acid
SMILESC=CC(NC(C=C)C(=O)O)C(=O)O
InChIInChI=1S/C8H11NO4/c1-3-5(7(10)11)9-6(4-2)8(12)13/h3-6,9H,1-2H2,(H,10,11)(H,12,13)
InChIKeyKSLIHAZIWPNESU-UHFFFAOYSA-N
XLogP-0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyprop-2-enylamino)but-3-enoic acid?
The IUPAC name of 2-(1-carboxyprop-2-enylamino)but-3-enoic acid (CID 66821518) is 2-(1-carboxyprop-2-enylamino)but-3-enoic acid.
What is the SMILES notation for 2-(1-carboxyprop-2-enylamino)but-3-enoic acid?
The canonical SMILES for 2-(1-carboxyprop-2-enylamino)but-3-enoic acid is C=CC(NC(C=C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyprop-2-enylamino)but-3-enoic acid?
The InChIKey is KSLIHAZIWPNESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-5(7(10)11)9-6(4-2)8(12)13/h3-6,9H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(1-carboxyprop-2-enylamino)but-3-enoic acid?
2-(1-carboxyprop-2-enylamino)but-3-enoic acid has a molecular weight of 185.18 g/mol, XLogP of -0.15, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyprop-2-enylamino)but-3-enoic acid is sourced from PubChem (CID 66821518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).