3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid

C20H19Cl2N3O6 — CID 20768916

IUPAC3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(=O)NCC(NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O
InChIInChI=1S/C20H19Cl2N3O6/c1-11(26)23-10-16(20(29)30)25-19(28)18-14(21)7-12(8-15(18)22)9-24-17(27)5-4-13-3-2-6-31-13/h2-8,16H,9-10H2,1H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/b5-4+
InChIKeySKRNCLUZEOFNRG-SNAWJCMRSA-N
MW468.29 g/mol
LogP2.24
Rot. Bonds9

About 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid

3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (PubChem CID 20768916) has the molecular formula C20H19Cl2N3O6 and a molecular weight of 468.29 g/mol. Its IUPAC name is 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
PubChem CID20768916
Molecular FormulaC20H19Cl2N3O6
Molecular Weight468.29 g/mol
Exact Mass467.07
IUPAC Name3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
SMILESCC(=O)NCC(NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O
InChIInChI=1S/C20H19Cl2N3O6/c1-11(26)23-10-16(20(29)30)25-19(28)18-14(21)7-12(8-15(18)22)9-24-17(27)5-4-13-3-2-6-31-13/h2-8,16H,9-10H2,1H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/b5-4+
InChIKeySKRNCLUZEOFNRG-SNAWJCMRSA-N
XLogP2.24
TPSA137.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.29
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]-3-(pyridine-2-carbonylamino)propanoic acid
CID 91271315
3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20610041
(2S)-3-(cyclopentanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11642156
(2S)-3-[[2-[acetyl(propyl)amino]acetyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 142176577
(2S)-3-(cyclohexanecarbonylamino)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11706494
(2S)-3-[[(2R)-1-acetylpyrrolidine-2-carbonyl]amino]-2-[[2,6-dichloro-4-[[3-(furan-2-yl)prop-2-enoylamino]methyl]benzoyl]amino]propanoic acid
CID 91610493
(2S)-3-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 11548631
3-[(1-acetylpyrrolidine-2-carbonyl)amino]-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 20610034
(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-[[(4S)-1,3-thiazolidine-4-carbonyl]amino]propanoic acid
CID 11713607
2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoic acid
CID 20610026
(2S)-4-amino-2-[[2-chloro-6-fluoro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-4-oxobutanoic acid;(2S)-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid
CID 159861073
methyl 2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoate
CID 20610054

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid (CID 20768916) is 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is CC(=O)NCC(NC(=O)c1c(Cl)cc(CNC(=O)/C=C/c2ccco2)cc1Cl)C(=O)O.
What is the InChIKey of 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?
The InChIKey is SKRNCLUZEOFNRG-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H19Cl2N3O6/c1-11(26)23-10-16(20(29)30)25-19(28)18-14(21)7-12(8-15(18)22)9-24-17(27)5-4-13-3-2-6-31-13/h2-8,16H,9-10H2,1H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)/b5-4+.
What are the key properties of 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid?
3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid has a molecular weight of 468.29 g/mol, XLogP of 2.24, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-2-[[2,6-dichloro-4-[[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 20768916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).