(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid

C19H22Cl2N2O6 — CID 58193270

IUPAC(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H22Cl2N2O6/c1-10(2)18(19(27)28)23-16(25)9-29-17(26)7-11(22)6-12(24)8-13-14(20)4-3-5-15(13)21/h3-5,10,18,22H,6-9H2,1-2H3,(H,23,25)(H,27,28)/b22-11-/t18-/m0/s1
InChIKeyLUOVITYHRWNQJQ-JGVLGKFESA-N
MW445.30 g/mol
LogP2.67
Rot. Bonds11

About (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid

(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid (PubChem CID 58193270) has the molecular formula C19H22Cl2N2O6 and a molecular weight of 445.30 g/mol. Its IUPAC name is (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
PubChem CID58193270
Molecular FormulaC19H22Cl2N2O6
Molecular Weight445.30 g/mol
Exact Mass444.09
IUPAC Name(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid
SMILES[H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OCC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C19H22Cl2N2O6/c1-10(2)18(19(27)28)23-16(25)9-29-17(26)7-11(22)6-12(24)8-13-14(20)4-3-5-15(13)21/h3-5,10,18,22H,6-9H2,1-2H3,(H,23,25)(H,27,28)/b22-11-/t18-/m0/s1
InChIKeyLUOVITYHRWNQJQ-JGVLGKFESA-N
XLogP2.67
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.30
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[2-(methylamino)acetyl]amino]butanoic acid
CID 58193228
2-[[5-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 173475174
(2S)-3-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxy-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]propanoic acid
CID 58193276
2-[[2-(3-chloro-2-methylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 119170393
(2S)-2-[[(2R)-4-[[N-[2-(2,6-dichlorophenyl)acetyl]carbamimidoyl]amino]-2-methyl-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 173475167
[2-(methylamino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 8001276
(3S)-3-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-[2-(2,6-dichlorophenyl)acetyl]oxy-4-oxopentanoic acid
CID 177382432
(2R)-2-[3-(2-chlorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79011146
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 2435833
(2S)-2-[[5-[[amino-[[2-(2,6-dichlorophenyl)acetyl]amino]methylidene]amino]-3,3-dimethyl-5-oxopentanoyl]amino]-3-methylbutanoic acid
CID 58193215
(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 9157390
(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
CID 54414123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid (CID 58193270) is (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid is [H]/N=C(/CC(=O)Cc1c(Cl)cccc1Cl)CC(=O)OCC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid?
The InChIKey is LUOVITYHRWNQJQ-JGVLGKFESA-N. The full InChI is InChI=1S/C19H22Cl2N2O6/c1-10(2)18(19(27)28)23-16(25)9-29-17(26)7-11(22)6-12(24)8-13-14(20)4-3-5-15(13)21/h3-5,10,18,22H,6-9H2,1-2H3,(H,23,25)(H,27,28)/b22-11-/t18-/m0/s1.
What are the key properties of (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid?
(2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid has a molecular weight of 445.30 g/mol, XLogP of 2.67, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[6-(2,6-dichlorophenyl)-3-imino-5-oxohexanoyl]oxyacetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 58193270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).