(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid

C19H23Cl2N3O6 — CID 58193228

IUPAC(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
SMILES[H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OC(C)[C@H](NC(=O)CNC)C(=O)O
InChIInChI=1S/C19H23Cl2N3O6/c1-10(18(19(28)29)24-16(26)9-23-2)30-17(27)7-11(22)6-12(25)8-13-14(20)4-3-5-15(13)21/h3-5,10,18,22-23H,6-9H2,1-2H3,(H,24,26)(H,28,29)/b22-11-/t10?,18-/m0/s1
InChIKeyWXTUAHRLXFMLHD-IOMHKMQOSA-N
MW460.31 g/mol
LogP1.63
Rot. Bonds12

About (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid

(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid (PubChem CID 58193228) has the molecular formula C19H23Cl2N3O6 and a molecular weight of 460.31 g/mol. Its IUPAC name is (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
PubChem CID58193228
Molecular FormulaC19H23Cl2N3O6
Molecular Weight460.31 g/mol
Exact Mass459.10
IUPAC Name(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
SMILES[H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OC(C)[C@H](NC(=O)CNC)C(=O)O
InChIInChI=1S/C19H23Cl2N3O6/c1-10(18(19(28)29)24-16(26)9-23-2)30-17(27)7-11(22)6-12(25)8-13-14(20)4-3-5-15(13)21/h3-5,10,18,22-23H,6-9H2,1-2H3,(H,24,26)(H,28,29)/b22-11-/t10?,18-/m0/s1
InChIKeyWXTUAHRLXFMLHD-IOMHKMQOSA-N
XLogP1.63
TPSA145.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.31
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
CID 58193270
(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid
CID 58193276
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
3-[[2-(2,6-dichlorophenyl)acetyl]amino]butanoic acid
CID 43092444
1-(2,6-dichlorophenyl)-4-methylpent-4-en-2-one
CID 79179750
N-[1-(2-chlorophenyl)ethyl]-2-(methylamino)acetamide
CID 60641198
2-[[2-(2-chlorophenyl)acetyl]amino]-3-hydroxybutanoic acid
CID 43175926
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119170393
[2-(methylamino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 8001276
(2S)-2-[(2-amino-3-methylbutanoyl)amino]-5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoic acid
CID 173383162
ethyl 2-[[2-(2,6-dichlorophenyl)acetyl]amino]propanoate
CID 19785916

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid?
The IUPAC name of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid (CID 58193228) is (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid.
What is the SMILES notation for (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid?
The canonical SMILES for (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid is [H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OC(C)[C@H](NC(=O)CNC)C(=O)O.
What is the InChIKey of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid?
The InChIKey is WXTUAHRLXFMLHD-IOMHKMQOSA-N. The full InChI is InChI=1S/C19H23Cl2N3O6/c1-10(18(19(28)29)24-16(26)9-23-2)30-17(27)7-11(22)6-12(25)8-13-14(20)4-3-5-15(13)21/h3-5,10,18,22-23H,6-9H2,1-2H3,(H,24,26)(H,28,29)/b22-11-/t10?,18-/m0/s1.
What are the key properties of (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid?
(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid has a molecular weight of 460.31 g/mol, XLogP of 1.63, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid is sourced from PubChem (CID 58193228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).