3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid

C13H15N3O4 — CID 76978820

IUPAC3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)CCNC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C13H15N3O4/c1-14-11(17)6-7-15-13(20)10-4-2-9(8-16-10)3-5-12(18)19/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyZKYOSCOHCJAIHM-UHFFFAOYSA-N
MW277.28 g/mol
LogP0.05
Rot. Bonds6

About 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid

3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid (PubChem CID 76978820) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
PubChem CID76978820
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
SMILESCNC(=O)CCNC(=O)c1ccc(C=CC(=O)O)cn1
InChIInChI=1S/C13H15N3O4/c1-14-11(17)6-7-15-13(20)10-4-2-9(8-16-10)3-5-12(18)19/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19)
InChIKeyZKYOSCOHCJAIHM-UHFFFAOYSA-N
XLogP0.05
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.05
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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Related Compounds

3-[6-(methylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978782
3-[6-[[2-oxo-2-(propan-2-ylamino)ethyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 76978642
(E)-3-[6-(2,2-difluoroethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 115408483
(E)-3-[6-[(5-methyl-1,3-oxazol-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 106376541
3-[6-(2-pyrazol-1-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978837
3-(6-acetyl-3-pyridinyl)prop-2-enoic acid
CID 169460546
(E)-3-(6-carbamoyl-3-pyridinyl)prop-2-enoic acid
CID 62958855
3-[5-[[3-(methylamino)-3-oxopropyl]carbamoyl]thiophen-2-yl]prop-2-enoic acid
CID 76927127
(E)-3-[6-[(3-methylcyclopentyl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 107415116
(E)-3-[6-(thiolan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 80586037
3-[2-fluoro-4-[[3-(methylamino)-3-oxopropyl]carbamoyl]phenyl]prop-2-enoic acid
CID 76927128
3-[6-(1,4-dioxan-2-ylmethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 76978753

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid (CID 76978820) is 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid is CNC(=O)CCNC(=O)c1ccc(C=CC(=O)O)cn1.
What is the InChIKey of 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is ZKYOSCOHCJAIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-14-11(17)6-7-15-13(20)10-4-2-9(8-16-10)3-5-12(18)19/h2-5,8H,6-7H2,1H3,(H,14,17)(H,15,20)(H,18,19).
What are the key properties of 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid?
3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(methylamino)-3-oxopropyl]carbamoyl]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 76978820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).