2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid

C20H25N3O9 — CID 170359014

IUPAC2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
SMILESCOc1cc(/C=C/C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C20H25N3O9/c1-11(19(29)23-13(20(30)31)5-8-18(27)28)22-17(26)10-21-16(25)7-4-12-3-6-14(24)15(9-12)32-2/h3-4,6-7,9,11,13,24H,5,8,10H2,1-2H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)(H,30,31)/b7-4+
InChIKeyDIUUTMZNJCBGTC-QPJJXVBHSA-N
MW451.43 g/mol
LogP-0.53
Rot. Bonds12

About 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid

2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid (PubChem CID 170359014) has the molecular formula C20H25N3O9 and a molecular weight of 451.43 g/mol. Its IUPAC name is 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
PubChem CID170359014
Molecular FormulaC20H25N3O9
Molecular Weight451.43 g/mol
Exact Mass451.16
IUPAC Name2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid
SMILESCOc1cc(/C=C/C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C20H25N3O9/c1-11(19(29)23-13(20(30)31)5-8-18(27)28)22-17(26)10-21-16(25)7-4-12-3-6-14(24)15(9-12)32-2/h3-4,6-7,9,11,13,24H,5,8,10H2,1-2H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)(H,30,31)/b7-4+
InChIKeyDIUUTMZNJCBGTC-QPJJXVBHSA-N
XLogP-0.53
TPSA191.36 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.43
LogP ≤ 5-0.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid with MolForge

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Related Compounds

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
dicyclopentyl 2-[[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 175449758
(2R)-6-amino-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]hexanoic acid
CID 25051030
2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]pentanedioic acid
CID 175321017
dioctadecyl (2R)-2-[[(2S)-2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]pentanedioate
CID 166629012
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 23625459
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 9200385
(4S)-4-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-5-[(2-methoxy-2-oxoethyl)amino]-5-oxopentanoic acid
CID 44582717
dimethyl (2S)-2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]pentanedioate
CID 56925975
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
(3S)-4-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]-3-phenylbutanoic acid
CID 163069387
(E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)-2-oxoethyl]prop-2-enamide
CID 5321824

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid?
The IUPAC name of 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid (CID 170359014) is 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid?
The canonical SMILES for 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid is COc1cc(/C=C/C(=O)NCC(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)O)ccc1O.
What is the InChIKey of 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid?
The InChIKey is DIUUTMZNJCBGTC-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H25N3O9/c1-11(19(29)23-13(20(30)31)5-8-18(27)28)22-17(26)10-21-16(25)7-4-12-3-6-14(24)15(9-12)32-2/h3-4,6-7,9,11,13,24H,5,8,10H2,1-2H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)(H,30,31)/b7-4+.
What are the key properties of 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid?
2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid has a molecular weight of 451.43 g/mol, XLogP of -0.53, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]acetyl]amino]propanoylamino]pentanedioic acid is sourced from PubChem (CID 170359014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).