methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate

C29H25NO6 — CID 5376312

IUPACmethyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1OC)c1ccccc1
InChIInChI=1S/C29H25NO6/c1-34-25-24(21-16-10-5-11-17-21)29(33)36-26(25)23(20-14-8-4-9-15-20)27(31)30-22(28(32)35-2)18-19-12-6-3-7-13-19/h3-17,22H,18H2,1-2H3,(H,30,31)/b26-23+
InChIKeyNYYLBTMLYPSROK-WNAAXNPUSA-N
MW483.52 g/mol
LogP3.91
Rot. Bonds8

About methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate

methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate (PubChem CID 5376312) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate
PubChem CID5376312
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Namemethyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1OC)c1ccccc1
InChIInChI=1S/C29H25NO6/c1-34-25-24(21-16-10-5-11-17-21)29(33)36-26(25)23(20-14-8-4-9-15-20)27(31)30-22(28(32)35-2)18-19-12-6-3-7-13-19/h3-17,22H,18H2,1-2H3,(H,30,31)/b26-23+
InChIKeyNYYLBTMLYPSROK-WNAAXNPUSA-N
XLogP3.91
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanoate
CID 6992952
methyl (2S)-2-[(3-iodobenzoyl)amino]-3-phenylpropanoate
CID 8010917
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
N,N-dimethylacetamide;ethane;methyl 2-acetamido-3-phenylpropanoate
CID 91577350
CID 88626910
CID 88626910

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate (CID 5376312) is methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1OC)c1ccccc1.
What is the InChIKey of methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate?
The InChIKey is NYYLBTMLYPSROK-WNAAXNPUSA-N. The full InChI is InChI=1S/C29H25NO6/c1-34-25-24(21-16-10-5-11-17-21)29(33)36-26(25)23(20-14-8-4-9-15-20)27(31)30-22(28(32)35-2)18-19-12-6-3-7-13-19/h3-17,22H,18H2,1-2H3,(H,30,31)/b26-23+.
What are the key properties of methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate?
methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate has a molecular weight of 483.52 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2E)-2-(3-methoxy-5-oxo-4-phenylfuran-2-ylidene)-2-phenylacetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 5376312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).