methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate

C19H22N2O3 — CID 47084216

IUPACmethyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1cccc2cccnc12)C(=O)OC
InChIInChI=1S/C19H22N2O3/c1-4-13(2)17(19(23)24-3)21-16(22)11-10-15-8-5-7-14-9-6-12-20-18(14)15/h5-13,17H,4H2,1-3H3,(H,21,22)/b11-10+/t13-,17-/m0/s1
InChIKeyUPZUVVMVPSVBER-UCRNMACNSA-N
MW326.40 g/mol
LogP2.95
Rot. Bonds6

About methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate

methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate (PubChem CID 47084216) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
PubChem CID47084216
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate
SMILESCC[C@H](C)[C@H](NC(=O)/C=C/c1cccc2cccnc12)C(=O)OC
InChIInChI=1S/C19H22N2O3/c1-4-13(2)17(19(23)24-3)21-16(22)11-10-15-8-5-7-14-9-6-12-20-18(14)15/h5-13,17H,4H2,1-3H3,(H,21,22)/b11-10+/t13-,17-/m0/s1
InChIKeyUPZUVVMVPSVBER-UCRNMACNSA-N
XLogP2.95
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate with MolForge

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Related Compounds

(E)-N-[1-(4-methylphenyl)propyl]-3-quinolin-8-ylprop-2-enamide
CID 24623993
methyl 2-[[(E)-3-(2-ethoxyphenyl)prop-2-enoyl]amino]-3-methylpentanoate
CID 78771685
N-benzhydryl-3-quinolin-8-ylprop-2-enamide
CID 55503823
methyl 2-[3-(1-benzofuran-2-yl)prop-2-enoylamino]-3-methylpentanoate
CID 78832923
(1-amino-1-oxopropan-2-yl) (E)-3-quinolin-8-ylprop-2-enoate
CID 16608019
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
tert-butyl N-[(2R,3S)-3-methyl-1-oxo-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pentan-2-yl]carbamate
CID 51553758
(E)-N-(2-ethyl-6-methylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 51335179
(E)-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-quinolin-8-ylprop-2-enamide
CID 18152783
(E)-N-(4-hydroxy-1-methoxy-2-methylbutan-2-yl)-3-quinolin-8-ylprop-2-enamide
CID 110003116
(E)-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-3-quinolin-8-ylprop-2-enamide
CID 86968796
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-quinolin-8-ylprop-2-enamide
CID 98669636

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate?
The IUPAC name of methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate (CID 47084216) is methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate.
What is the SMILES notation for methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate?
The canonical SMILES for methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate is CC[C@H](C)[C@H](NC(=O)/C=C/c1cccc2cccnc12)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate?
The InChIKey is UPZUVVMVPSVBER-UCRNMACNSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-4-13(2)17(19(23)24-3)21-16(22)11-10-15-8-5-7-14-9-6-12-20-18(14)15/h5-13,17H,4H2,1-3H3,(H,21,22)/b11-10+/t13-,17-/m0/s1.
What are the key properties of methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate?
methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate has a molecular weight of 326.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-methyl-2-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]pentanoate is sourced from PubChem (CID 47084216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).