dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate

C17H21NO7 — CID 56925975

IUPACdimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC
InChIInChI=1S/C17H21NO7/c1-23-14-10-11(4-7-13(14)19)5-8-15(20)18-12(17(22)25-3)6-9-16(21)24-2/h4-5,7-8,10,12,19H,6,9H2,1-3H3,(H,18,20)/b8-5+/t12-/m0/s1
InChIKeyMZMCMLIDLZVBSE-ZCRIDZFUSA-N
MW351.36 g/mol
LogP1.02
Rot. Bonds8

About dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate

dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate (PubChem CID 56925975) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
PubChem CID56925975
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Namedimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
SMILESCOC(=O)CC[C@H](NC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC
InChIInChI=1S/C17H21NO7/c1-23-14-10-11(4-7-13(14)19)5-8-15(20)18-12(17(22)25-3)6-9-16(21)24-2/h4-5,7-8,10,12,19H,6,9H2,1-3H3,(H,18,20)/b8-5+/t12-/m0/s1
InChIKeyMZMCMLIDLZVBSE-ZCRIDZFUSA-N
XLogP1.02
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
methyl 2,3-bis[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propanoate
CID 5470540
ethyl (2S)-2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylpropanoate
CID 123180402
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
CID 44582717
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 175449758
methyl 6-amino-2-[[(4R)-5-ethoxy-4-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoate
CID 166630653
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate?
The IUPAC name of dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate (CID 56925975) is dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate?
The canonical SMILES for dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate is COC(=O)CC[C@H](NC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)OC.
What is the InChIKey of dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate?
The InChIKey is MZMCMLIDLZVBSE-ZCRIDZFUSA-N. The full InChI is InChI=1S/C17H21NO7/c1-23-14-10-11(4-7-13(14)19)5-8-15(20)18-12(17(22)25-3)6-9-16(21)24-2/h4-5,7-8,10,12,19H,6,9H2,1-3H3,(H,18,20)/b8-5+/t12-/m0/s1.
What are the key properties of dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate?
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate has a molecular weight of 351.36 g/mol, XLogP of 1.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 56925975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).