methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate

C26H30N2O8 — CID 5470540

IUPACmethyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)/C=C/c1ccc(OC)c(OC)c1)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H30N2O8/c1-32-20-10-6-17(14-22(20)34-3)8-12-24(29)27-16-19(26(31)36-5)28-25(30)13-9-18-7-11-21(33-2)23(15-18)35-4/h6-15,19H,16H2,1-5H3,(H,27,29)(H,28,30)/b12-8+,13-9+
InChIKeyNFZFVFAKLQJGNO-QHKWOANTSA-N
MW498.53 g/mol
LogP2.22
Rot. Bonds12

About methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate

methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 5470540) has the molecular formula C26H30N2O8 and a molecular weight of 498.53 g/mol. Its IUPAC name is methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID5470540
Molecular FormulaC26H30N2O8
Molecular Weight498.53 g/mol
Exact Mass498.20
IUPAC Namemethyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOC(=O)C(CNC(=O)/C=C/c1ccc(OC)c(OC)c1)NC(=O)/C=C/c1ccc(OC)c(OC)c1
InChIInChI=1S/C26H30N2O8/c1-32-20-10-6-17(14-22(20)34-3)8-12-24(29)27-16-19(26(31)36-5)28-25(30)13-9-18-7-11-21(33-2)23(15-18)35-4/h6-15,19H,16H2,1-5H3,(H,27,29)(H,28,30)/b12-8+,13-9+
InChIKeyNFZFVFAKLQJGNO-QHKWOANTSA-N
XLogP2.22
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-N-(2-methylpropyl)prop-2-enamide
CID 2329661
3-(3,4-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 912467
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
(E)-N-(2-aminopropyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82354203
3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3,4-dimethoxyphenyl)-N-heptan-4-ylprop-2-enamide
CID 57331077
(E)-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6366846
3-(3,4-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 74852248
3-(3,4-dimethoxyphenyl)-N-prop-2-enylprop-2-enamide
CID 28119
3-(3,4-dimethoxyphenyl)-N-(2-ethylhexyl)prop-2-enamide
CID 3881543
methyl 3-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]-2-hydroxypropanoate
CID 103957945

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate (CID 5470540) is methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate is COC(=O)C(CNC(=O)/C=C/c1ccc(OC)c(OC)c1)NC(=O)/C=C/c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is NFZFVFAKLQJGNO-QHKWOANTSA-N. The full InChI is InChI=1S/C26H30N2O8/c1-32-20-10-6-17(14-22(20)34-3)8-12-24(29)27-16-19(26(31)36-5)28-25(30)13-9-18-7-11-21(33-2)23(15-18)35-4/h6-15,19H,16H2,1-5H3,(H,27,29)(H,28,30)/b12-8+,13-9+.
What are the key properties of methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate?
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 498.53 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 5470540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).