benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate

C20H23NO4 — CID 78906118

IUPACbenzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)C=Cc1ccco1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-15(2)13-18(20(23)25-14-16-7-4-3-5-8-16)21-19(22)11-10-17-9-6-12-24-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyISKKMRJZVGYXSO-SFHVURJKSA-N
MW341.41 g/mol
LogP3.57
Rot. Bonds8

About benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate

benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate (PubChem CID 78906118) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate
PubChem CID78906118
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Namebenzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)C=Cc1ccco1)C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO4/c1-15(2)13-18(20(23)25-14-16-7-4-3-5-8-16)21-19(22)11-10-17-9-6-12-24-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyISKKMRJZVGYXSO-SFHVURJKSA-N
XLogP3.57
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 6188146
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-1-oxo-1-phenylmethoxypentan-2-yl]carbamoylamino]pentanoate
CID 14842513
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
3-amino-2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-N-hydroxypropanamide
CID 87750204
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
benzyl (2S)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]-4-methylpentanoate
CID 56805682
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
methyl 2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylpentanoate
CID 53436799
benzyl 2-(ethylamino)-4-methylpentanoate
CID 142463414
N-benzhydryl-3-(furan-2-yl)prop-2-enamide
CID 880414

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate (CID 78906118) is benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)C=Cc1ccco1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate?
The InChIKey is ISKKMRJZVGYXSO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23NO4/c1-15(2)13-18(20(23)25-14-16-7-4-3-5-8-16)21-19(22)11-10-17-9-6-12-24-17/h3-12,15,18H,13-14H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate?
benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate has a molecular weight of 341.41 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylpentanoate is sourced from PubChem (CID 78906118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).