3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C18H24Cl2N2O5 — CID 170881365

IUPAC3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(Cl)cc(N2CCOCC2)cc1Cl)C(=O)O
InChIInChI=1S/C18H24Cl2N2O5/c1-18(2,3)27-17(25)21-15(16(23)24)10-12-13(19)8-11(9-14(12)20)22-4-6-26-7-5-22/h8-9,15H,4-7,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyUEITUBQILHXPGM-UHFFFAOYSA-N
MW419.31 g/mol
LogP3.35
Rot. Bonds5

About 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 170881365) has the molecular formula C18H24Cl2N2O5 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

Compound Name3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
PubChem CID170881365
Molecular FormulaC18H24Cl2N2O5
Molecular Weight419.31 g/mol
Exact Mass418.11
IUPAC Name3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
SMILESCC(C)(C)OC(=O)NC(Cc1c(Cl)cc(N2CCOCC2)cc1Cl)C(=O)O
InChIInChI=1S/C18H24Cl2N2O5/c1-18(2,3)27-17(25)21-15(16(23)24)10-12-13(19)8-11(9-14(12)20)22-4-6-26-7-5-22/h8-9,15H,4-7,10H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyUEITUBQILHXPGM-UHFFFAOYSA-N
XLogP3.35
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,5-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881368
1,4-dioxane;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 70374272
3-(6-chloro-1,3-benzodioxol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880346
tert-butyl N-[1,2-bis(4-morpholin-4-ylphenyl)ethyl]carbamate
CID 68753649
(2R)-3-(2-chloro-6-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165350711
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2,3,5-trichlorophenyl)propanoic acid
CID 170880720
(2S)-3-(2,5-dichlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 50999103
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312
(2S)-3-(3-chloro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 11017680
3-(2-fluoro-4-piperidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881326
3-(2-methoxy-4-pyrrolidin-1-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881208
3-(3-chloro-5-ethyl-2-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881286

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The IUPAC name of 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 170881365) is 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.
What is the SMILES notation for 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The canonical SMILES for 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)NC(Cc1c(Cl)cc(N2CCOCC2)cc1Cl)C(=O)O.
What is the InChIKey of 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
The InChIKey is UEITUBQILHXPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24Cl2N2O5/c1-18(2,3)27-17(25)21-15(16(23)24)10-12-13(19)8-11(9-14(12)20)22-4-6-26-7-5-22/h8-9,15H,4-7,10H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?
3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 419.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-morpholin-4-ylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 170881365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).