methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate

C18H23Cl2N3O5 — CID 158543230

IUPACmethyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cc(N2CCOCC2)cc1Cl
InChIInChI=1S/C18H23Cl2N3O5/c1-27-18(26)15(3-2-12(24)10-21)22-17(25)16-13(19)8-11(9-14(16)20)23-4-6-28-7-5-23/h8-9,15H,2-7,10,21H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyIFVZVVJWFAHUMM-HNNXBMFYSA-N
MW432.30 g/mol
LogP1.41
Rot. Bonds8

About methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate

methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate (PubChem CID 158543230) has the molecular formula C18H23Cl2N3O5 and a molecular weight of 432.30 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate
PubChem CID158543230
Molecular FormulaC18H23Cl2N3O5
Molecular Weight432.30 g/mol
Exact Mass431.10
IUPAC Namemethyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate
SMILESCOC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cc(N2CCOCC2)cc1Cl
InChIInChI=1S/C18H23Cl2N3O5/c1-27-18(26)15(3-2-12(24)10-21)22-17(25)16-13(19)8-11(9-14(16)20)23-4-6-28-7-5-23/h8-9,15H,2-7,10,21H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyIFVZVVJWFAHUMM-HNNXBMFYSA-N
XLogP1.41
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate with MolForge

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Related Compounds

methyl (2S)-3-[[2-[[3-(diaminomethylamino)benzoyl]amino]acetyl]amino]-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]propanoate
CID 156753652
ethyl (2S)-6-amino-2-[(2,6-dichloro-4-phenylbenzoyl)amino]-5-oxohexanoate
CID 158525492
methyl (2S)-2-acetamido-3-(4-morpholin-4-ylphenyl)propanoate
CID 75176217
3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881365
methyl 2-amino-3-(2,6-dimethyl-4-morpholin-4-ylphenyl)propanoate
CID 170884277
methyl 2-amino-3-(2,5-dichloro-4-morpholin-4-ylphenyl)propanoate
CID 170884270
N-[(2S)-3-hydroxy-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]-3-methoxybenzamide
CID 6723845
dimethyl (2S)-2-[(4-chlorobenzoyl)amino]pentanedioate
CID 52694056
5-morpholin-4-yl-N-propan-2-ylpyridine-3-carboxamide
CID 109223170
methyl (2S)-2-(chloroamino)-4-morpholin-4-ylbutanoate
CID 59414204
methyl 2-hydroxy-2-(4-morpholin-4-ylphenyl)acetate
CID 117380930
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
CID 70122341

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate (CID 158543230) is methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate is COC(=O)[C@H](CCC(=O)CN)NC(=O)c1c(Cl)cc(N2CCOCC2)cc1Cl.
What is the InChIKey of methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate?
The InChIKey is IFVZVVJWFAHUMM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O5/c1-27-18(26)15(3-2-12(24)10-21)22-17(25)16-13(19)8-11(9-14(16)20)23-4-6-28-7-5-23/h8-9,15H,2-7,10,21H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate?
methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate has a molecular weight of 432.30 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate is sourced from PubChem (CID 158543230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).