methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate

C19H20N2O6 — CID 139401672

IUPACmethyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1)C(C)O
InChIInChI=1S/C19H20N2O6/c1-12(22)17(19(25)26-2)21-18(24)13-5-7-14(8-6-13)20-16(23)10-9-15-4-3-11-27-15/h3-12,17,22H,1-2H3,(H,20,23)(H,21,24)/b10-9+
InChIKeyMGMKDUZDGDOZCN-MDZDMXLPSA-N
MW372.38 g/mol
LogP1.58
Rot. Bonds7

About methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate

methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate (PubChem CID 139401672) has the molecular formula C19H20N2O6 and a molecular weight of 372.38 g/mol. Its IUPAC name is methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate
PubChem CID139401672
Molecular FormulaC19H20N2O6
Molecular Weight372.38 g/mol
Exact Mass372.13
IUPAC Namemethyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate
SMILESCOC(=O)C(NC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1)C(C)O
InChIInChI=1S/C19H20N2O6/c1-12(22)17(19(25)26-2)21-18(24)13-5-7-14(8-6-13)20-16(23)10-9-15-4-3-11-27-15/h3-12,17,22H,1-2H3,(H,20,23)(H,21,24)/b10-9+
InChIKeyMGMKDUZDGDOZCN-MDZDMXLPSA-N
XLogP1.58
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.38
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate with MolForge

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Related Compounds

methyl 4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 963838
(E)-N-(3-bromo-4-methoxyphenyl)-3-(furan-2-yl)prop-2-enamide
CID 961103
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985
(Z)-3-(furan-2-yl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 2298592
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
N-(2,3-dimethylphenyl)-4-[3-(furan-2-yl)prop-2-enoylamino]benzamide
CID 1292346
4-fluoro-N-[4-[1-[3-(furan-2-yl)prop-2-enoylamino]ethyl]phenyl]benzamide
CID 76866558
4-fluoro-N-[4-[1-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]ethyl]phenyl]benzamide
CID 60537830
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
methyl 3-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoate
CID 2303057
methyl (2S,3R)-3-hydroxy-2-[(4-methoxybenzoyl)amino]butanoate
CID 11230931
(E)-3-(furan-2-yl)-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 66485469

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate?
The IUPAC name of methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate (CID 139401672) is methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate.
What is the SMILES notation for methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate?
The canonical SMILES for methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate is COC(=O)C(NC(=O)c1ccc(NC(=O)/C=C/c2ccco2)cc1)C(C)O.
What is the InChIKey of methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate?
The InChIKey is MGMKDUZDGDOZCN-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H20N2O6/c1-12(22)17(19(25)26-2)21-18(24)13-5-7-14(8-6-13)20-16(23)10-9-15-4-3-11-27-15/h3-12,17,22H,1-2H3,(H,20,23)(H,21,24)/b10-9+.
What are the key properties of methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate?
methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate has a molecular weight of 372.38 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]benzoyl]amino]-3-hydroxybutanoate is sourced from PubChem (CID 139401672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).