(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

C12H13N3O4 — CID 107525694

IUPAC(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESNC(=O)CCNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C12H13N3O4/c13-9(16)5-7-15-12(19)11-8(2-1-6-14-11)3-4-10(17)18/h1-4,6H,5,7H2,(H2,13,16)(H,15,19)(H,17,18)/b4-3+
InChIKeyUBCFXCMDOBIZRY-ONEGZZNKSA-N
MW263.25 g/mol
LogP-0.22
Rot. Bonds6

About (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid

(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 107525694) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID107525694
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESNC(=O)CCNC(=O)c1ncccc1/C=C/C(=O)O
InChIInChI=1S/C12H13N3O4/c13-9(16)5-7-15-12(19)11-8(2-1-6-14-11)3-4-10(17)18/h1-4,6H,5,7H2,(H2,13,16)(H,15,19)(H,17,18)/b4-3+
InChIKeyUBCFXCMDOBIZRY-ONEGZZNKSA-N
XLogP-0.22
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 107525694) is (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is NC(=O)CCNC(=O)c1ncccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is UBCFXCMDOBIZRY-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H13N3O4/c13-9(16)5-7-15-12(19)11-8(2-1-6-14-11)3-4-10(17)18/h1-4,6H,5,7H2,(H2,13,16)(H,15,19)(H,17,18)/b4-3+.
What are the key properties of (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 263.25 g/mol, XLogP of -0.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(3-amino-3-oxopropyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 107525694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).