3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

C15H20N2O3 — CID 77135340

IUPAC3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)C(C)NC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-4-10(2)11(3)17-15(20)13-7-8-16-9-12(13)5-6-14(18)19/h5-11H,4H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCUZRIJZRFYHKJM-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.34
Rot. Bonds6

About 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid

3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (PubChem CID 77135340) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
PubChem CID77135340
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
SMILESCCC(C)C(C)NC(=O)c1ccncc1C=CC(=O)O
InChIInChI=1S/C15H20N2O3/c1-4-10(2)11(3)17-15(20)13-7-8-16-9-12(13)5-6-14(18)19/h5-11H,4H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyCUZRIJZRFYHKJM-UHFFFAOYSA-N
XLogP2.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.34
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-[4-(1-methoxypropan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135005
3-[4-(2-methylbutan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135282
3-[4-(hexylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77134968
3-[4-(3-methylpentan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 76907240
(E)-3-[4-(2-carbamoyloxyethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 83204290
3-[4-(cyclopropylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77115104
(2S,3S)-2-[(3-chloropyridine-4-carbonyl)amino]-3-methylpentanoic acid
CID 66462208
3-[4-(1,2-oxazol-3-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 77135373
3-[4-[butyl(ethyl)carbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135062
(E)-3-[4-(thiadiazol-5-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 114913989
3-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 77135081
(E)-3-[4-[(2-methylthiolan-2-yl)methylcarbamoyl]-3-pyridinyl]prop-2-enoic acid
CID 80743895

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid (CID 77135340) is 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is CCC(C)C(C)NC(=O)c1ccncc1C=CC(=O)O.
What is the InChIKey of 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
The InChIKey is CUZRIJZRFYHKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-4-10(2)11(3)17-15(20)13-7-8-16-9-12(13)5-6-14(18)19/h5-11H,4H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid?
3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid has a molecular weight of 276.34 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-methylpentan-2-ylcarbamoyl)-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 77135340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).