methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate

C15H18N2O4 — CID 71659218

IUPACmethyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1cccnc1
InChIInChI=1S/C15H18N2O4/c1-11(15(20)21-2)17-14(19)8-7-13(18)6-5-12-4-3-9-16-10-12/h3-6,9-11H,7-8H2,1-2H3,(H,17,19)/b6-5+/t11-/m0/s1
InChIKeyPCKOKXMQSLBJBY-QRGHLMKCSA-N
MW290.32 g/mol
LogP1.12
Rot. Bonds7

About methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate

methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate (PubChem CID 71659218) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate
PubChem CID71659218
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Namemethyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1cccnc1
InChIInChI=1S/C15H18N2O4/c1-11(15(20)21-2)17-14(19)8-7-13(18)6-5-12-4-3-9-16-10-12/h3-6,9-11H,7-8H2,1-2H3,(H,17,19)/b6-5+/t11-/m0/s1
InChIKeyPCKOKXMQSLBJBY-QRGHLMKCSA-N
XLogP1.12
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N2,N4-Bis(2-methoxyethyl)-2,4-pyridinedicarboxamide
CID 60788
Isonicotinylglycine
CID 160607
SG 209
CID 134230
N-(pyridin-3-ylcarbonyl)valine
CID 299354
Glycine, N-(3-pyridinylcarbonyl)-, methyl ester
CID 521804
[(Pyridine-3-carbonyl)-amino]-acetic acid ethyl ester
CID 9551630
Sodium 2-[(3-pyridinylcarbonyl)amino]propanoate
CID 23690383
(2S,4S)-Methyl 1-acetyl-4-(nicotinamido)pyrrolidine-2-carboxylate
CID 25147352
N-[1-(1-Ethylaminooxalyl-propylcarbamoyl)-3-methyl-butyl]-nicotinamide
CID 44353540
(S)-3-Methyl-2-(3-pyridin-3-ylmethyl-ureido)-pentanoic acid methyl ester
CID 16682431
DL-Leucine, N-(3-pyridinylcarbonyl)-
CID 919786
2-(Pyridin-3-ylformamido)propanoic acid
CID 299355

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate (CID 71659218) is methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1cccnc1.
What is the InChIKey of methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate?
The InChIKey is PCKOKXMQSLBJBY-QRGHLMKCSA-N. The full InChI is InChI=1S/C15H18N2O4/c1-11(15(20)21-2)17-14(19)8-7-13(18)6-5-12-4-3-9-16-10-12/h3-6,9-11H,7-8H2,1-2H3,(H,17,19)/b6-5+/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate?
methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate has a molecular weight of 290.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(E)-4-oxo-6-pyridin-3-ylhex-5-enoyl]amino]propanoate is sourced from PubChem (CID 71659218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).