(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C20H20N2O6 — CID 92529126

IUPAC(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C\c1ccc(O)c(O)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O6/c23-16-8-6-14(11-17(16)24)7-9-18(25)21-12-19(26)22-15(20(27)28)10-13-4-2-1-3-5-13/h1-9,11,15,23-24H,10,12H2,(H,21,25)(H,22,26)(H,27,28)/b9-7-/t15-/m0/s1
InChIKeyGDFPXEHLNIQUJJ-VIHMKRCTSA-N
MW384.39 g/mol
LogP1.04
Rot. Bonds8

About (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 92529126) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid
PubChem CID92529126
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid
SMILESO=C(/C=C\c1ccc(O)c(O)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C20H20N2O6/c23-16-8-6-14(11-17(16)24)7-9-18(25)21-12-19(26)22-15(20(27)28)10-13-4-2-1-3-5-13/h1-9,11,15,23-24H,10,12H2,(H,21,25)(H,22,26)(H,27,28)/b9-7-/t15-/m0/s1
InChIKeyGDFPXEHLNIQUJJ-VIHMKRCTSA-N
XLogP1.04
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
(2R)-3-(3,4-dihydroxyphenyl)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enethioyl]amino]propanoic acid
CID 135486064
(2R)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 119367206
(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
2-[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 126506257
2-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 102534941
(E)-3-(3,4-dihydroxyphenyl)-N-[(2S)-2-methoxy-2-phenylethyl]prop-2-enamide
CID 11449811
2-[[2-[(4-hydroxybenzoyl)amino]acetyl]amino]-3-phenylpropanoic acid
CID 6914726
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 92529126) is (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid is O=C(/C=C\c1ccc(O)c(O)c1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is GDFPXEHLNIQUJJ-VIHMKRCTSA-N. The full InChI is InChI=1S/C20H20N2O6/c23-16-8-6-14(11-17(16)24)7-9-18(25)21-12-19(26)22-15(20(27)28)10-13-4-2-1-3-5-13/h1-9,11,15,23-24H,10,12H2,(H,21,25)(H,22,26)(H,27,28)/b9-7-/t15-/m0/s1.
What are the key properties of (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 384.39 g/mol, XLogP of 1.04, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 92529126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).