methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate

C16H23NO4 — CID 3078040

IUPACmethyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCCC(=O)C=Cc1ccco1)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-4-12(2)15(16(19)20-3)17-10-9-13(18)7-8-14-6-5-11-21-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKeySKWTWRKXLNPDDI-WFASDCNBSA-N
MW293.36 g/mol
LogP2.43
Rot. Bonds9

About methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate (PubChem CID 3078040) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate
PubChem CID3078040
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Namemethyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NCCC(=O)C=Cc1ccco1)C(=O)OC
InChIInChI=1S/C16H23NO4/c1-4-12(2)15(16(19)20-3)17-10-9-13(18)7-8-14-6-5-11-21-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3/t12-,15-/m0/s1
InChIKeySKWTWRKXLNPDDI-WFASDCNBSA-N
XLogP2.43
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.43
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

methyl 2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-4-methylpentanoate
CID 53436799
(E)-1-(furan-2-yl)-5-[(1-hydroxy-1-phenylpropan-2-yl)amino]pent-1-en-3-one
CID 110176177
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
(E)-1-amino-4-(furan-2-yl)but-3-en-2-one
CID 82502541
1,5-bis(furan-2-yl)pent-1-en-3-one
CID 76595416
3-methylbutyl (Z)-3-(furan-2-yl)prop-2-enoate
CID 56972286
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
(E)-3-(furan-2-yl)-N-(methoxymethoxy)prop-2-enamide
CID 110495553
methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate
CID 139401672
(E)-3-(furan-2-yl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43416620
(2R)-2-[[2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanamide
CID 133126705
N-cyclopropyl-3-(furan-2-yl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 72687598

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate (CID 3078040) is methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NCCC(=O)C=Cc1ccco1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate?
The InChIKey is SKWTWRKXLNPDDI-WFASDCNBSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-12(2)15(16(19)20-3)17-10-9-13(18)7-8-14-6-5-11-21-14/h5-8,11-12,15,17H,4,9-10H2,1-3H3/t12-,15-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate has a molecular weight of 293.36 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[5-(furan-2-yl)-3-oxopent-4-enyl]amino]-3-methylpentanoate is sourced from PubChem (CID 3078040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).