propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate

C21H25NO5 — CID 24516727

IUPACpropan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2ccc(C)o2)cc1
InChIInChI=1S/C21H25NO5/c1-14(2)26-21(24)13-19(16-6-9-17(25-4)10-7-16)22-20(23)12-11-18-8-5-15(3)27-18/h5-12,14,19H,13H2,1-4H3,(H,22,23)/b12-11+
InChIKeyJXMBPBXQFDVBHQ-VAWYXSNFSA-N
MW371.43 g/mol
LogP3.81
Rot. Bonds8

About propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate

propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate (PubChem CID 24516727) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
PubChem CID24516727
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namepropan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2ccc(C)o2)cc1
InChIInChI=1S/C21H25NO5/c1-14(2)26-21(24)13-19(16-6-9-17(25-4)10-7-16)22-20(23)12-11-18-8-5-15(3)27-18/h5-12,14,19H,13H2,1-4H3,(H,22,23)/b12-11+
InChIKeyJXMBPBXQFDVBHQ-VAWYXSNFSA-N
XLogP3.81
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.81
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

propan-2-yl 3-[[(E)-3-(5-iodofuran-2-yl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 134015908
propan-2-yl 3-[[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516732
propan-2-yl 3-[[(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516801
propan-2-yl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 46637717
propan-2-yl 3-[[(E)-3-(1-benzyltriazol-4-yl)prop-2-enoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516782
methyl 3-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55440355
(E)-N'-[2-(4-methoxyphenoxy)acetyl]-3-(5-methylfuran-2-yl)prop-2-enehydrazide
CID 6146665
propan-2-yl 3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 24516719
(E)-N-[3-(dimethylamino)-1-(4-fluorophenyl)propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 110281790
methyl (2S)-3-hydroxy-2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate
CID 113355780
propan-2-yl 3-[[3-(carbamoylamino)-3-(3-methylphenyl)propanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 42953375
(E)-3-(3,5-dimethoxyphenyl)-N-[1-(4-methoxyphenyl)propyl]prop-2-enamide
CID 18090461

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate (CID 24516727) is propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate is COc1ccc(C(CC(=O)OC(C)C)NC(=O)/C=C/c2ccc(C)o2)cc1.
What is the InChIKey of propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
The InChIKey is JXMBPBXQFDVBHQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25NO5/c1-14(2)26-21(24)13-19(16-6-9-17(25-4)10-7-16)22-20(23)12-11-18-8-5-15(3)27-18/h5-12,14,19H,13H2,1-4H3,(H,22,23)/b12-11+.
What are the key properties of propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate?
propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate has a molecular weight of 371.43 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methoxyphenyl)-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 24516727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).