methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate

C16H21Cl2N3O4 — CID 175335320

IUPACmethyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate
SMILESCOC(=O)[C@](C)(NC(C)=O)Nc1c(Cl)cc(N2CCOCC2)cc1Cl
InChIInChI=1S/C16H21Cl2N3O4/c1-10(22)19-16(2,15(23)24-3)20-14-12(17)8-11(9-13(14)18)21-4-6-25-7-5-21/h8-9,20H,4-7H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyHDOKEIOPRDBQSX-MRXNPFEDSA-N
MW390.27 g/mol
LogP2.27
Rot. Bonds5

About methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate

methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate (PubChem CID 175335320) has the molecular formula C16H21Cl2N3O4 and a molecular weight of 390.27 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate
PubChem CID175335320
Molecular FormulaC16H21Cl2N3O4
Molecular Weight390.27 g/mol
Exact Mass389.09
IUPAC Namemethyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate
SMILESCOC(=O)[C@](C)(NC(C)=O)Nc1c(Cl)cc(N2CCOCC2)cc1Cl
InChIInChI=1S/C16H21Cl2N3O4/c1-10(22)19-16(2,15(23)24-3)20-14-12(17)8-11(9-13(14)18)21-4-6-25-7-5-21/h8-9,20H,4-7H2,1-3H3,(H,19,22)/t16-/m1/s1
InChIKeyHDOKEIOPRDBQSX-MRXNPFEDSA-N
XLogP2.27
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-methyl-5-morpholin-4-ylphenyl) N-tert-butylcarbamate
CID 174939307
3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881365
methyl (2S)-6-amino-2-[(2,6-dichloro-4-morpholin-4-ylbenzoyl)amino]-5-oxohexanoate
CID 158543230
3-chloro-5-morpholin-4-ylphenol
CID 130057558
2,6-difluoro-4-morpholin-4-ylbenzoic acid;ethane
CID 170587481
methyl 4-chloro-3-morpholin-4-ylbenzoate
CID 7148400
3,5-dichloro-4-methoxy-N-[(4-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 1421804
ethane;methyl 2-chloro-6-morpholin-4-ylbenzoate
CID 144574746
13-(3,5-dimethylphenyl)-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 10519968
methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate
CID 56695645
N-(2-chloro-5-morpholin-4-ylphenyl)-2,6-dimethoxybenzamide
CID 110362746
N-[3-(3-chloro-4-morpholin-4-yl-2,5-dioxopyrrol-1-yl)phenyl]acetamide
CID 123022695

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate?
The IUPAC name of methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate (CID 175335320) is methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate?
The canonical SMILES for methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate is COC(=O)[C@](C)(NC(C)=O)Nc1c(Cl)cc(N2CCOCC2)cc1Cl.
What is the InChIKey of methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate?
The InChIKey is HDOKEIOPRDBQSX-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21Cl2N3O4/c1-10(22)19-16(2,15(23)24-3)20-14-12(17)8-11(9-13(14)18)21-4-6-25-7-5-21/h8-9,20H,4-7H2,1-3H3,(H,19,22)/t16-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate?
methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate has a molecular weight of 390.27 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-2-(2,6-dichloro-4-morpholin-4-ylanilino)propanoate is sourced from PubChem (CID 175335320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).