methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate

C18H14Cl4N2O4 — CID 139970116

IUPACmethyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl4N2O4/c1-28-18(27)13(24-17(26)15-11(21)6-3-7-12(15)22)8-23-16(25)14-9(19)4-2-5-10(14)20/h2-7,13H,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyRYLHVLODDHGILA-UHFFFAOYSA-N
MW464.13 g/mol
LogP4.00
Rot. Bonds6

About methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate

methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate (PubChem CID 139970116) has the molecular formula C18H14Cl4N2O4 and a molecular weight of 464.13 g/mol. Its IUPAC name is methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
PubChem CID139970116
Molecular FormulaC18H14Cl4N2O4
Molecular Weight464.13 g/mol
Exact Mass461.97
IUPAC Namemethyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate
SMILESCOC(=O)C(CNC(=O)c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl
InChIInChI=1S/C18H14Cl4N2O4/c1-28-18(27)13(24-17(26)15-11(21)6-3-7-12(15)22)8-23-16(25)14-9(19)4-2-5-10(14)20/h2-7,13H,8H2,1H3,(H,23,25)(H,24,26)
InChIKeyRYLHVLODDHGILA-UHFFFAOYSA-N
XLogP4.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.13
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(2,6-dichlorobenzoyl)amino]pent-4-ynoate
CID 20610296
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanylbutanoate
CID 70122341
methyl (2S)-3-[4-(bromomethyl)phenyl]-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 59665346
4-[(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]benzoic acid;ethane
CID 143677069
(2R)-3-[(2R)-2-[(2,6-dichlorobenzoyl)amino]-3-methoxy-3-oxopropyl]sulfanyl-2-[(2,6-dimethoxybenzoyl)amino]propanoic acid
CID 70124443
2,6-dichloro-N-(2,2-diethoxyethyl)benzamide
CID 79547463
methyl 2-[(2-chloro-6-fluorobenzoyl)amino]-3-phenylpropanoate
CID 110493573
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-(4-prop-2-enoxyphenyl)propanoate
CID 59665488
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[2-(methylamino)ethoxy]phenyl]propanoate
CID 68909362
methyl (2S)-3-(3-acetyl-4-hydroxyphenyl)-2-[(2,6-dichlorobenzoyl)amino]propanoate
CID 142343966
methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-(2,6-dimethylanilino)-6-oxohex-4-enoate
CID 70123210
3-[[(2,6-dichlorobenzoyl)amino]methyl]pentanoic acid
CID 81066303

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate?
The IUPAC name of methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate (CID 139970116) is methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate.
What is the SMILES notation for methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate?
The canonical SMILES for methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate is COC(=O)C(CNC(=O)c1c(Cl)cccc1Cl)NC(=O)c1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate?
The InChIKey is RYLHVLODDHGILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4N2O4/c1-28-18(27)13(24-17(26)15-11(21)6-3-7-12(15)22)8-23-16(25)14-9(19)4-2-5-10(14)20/h2-7,13H,8H2,1H3,(H,23,25)(H,24,26).
What are the key properties of methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate?
methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate has a molecular weight of 464.13 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-bis[(2,6-dichlorobenzoyl)amino]propanoate is sourced from PubChem (CID 139970116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).