methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate

C23H26ClN3O4 — CID 135121006

IUPACmethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1C(=O)NC(Cc2ccccc2C)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H26ClN3O4/c1-15-6-4-5-7-18(15)12-20-25-22(29)27(13-16(2)21(28)31-3)23(30)26(20)14-17-8-10-19(24)11-9-17/h4-11,16,20H,12-14H2,1-3H3,(H,25,29)/t16-,20?/m0/s1
InChIKeyUUTCMQVEEKRZJI-DJZRFWRSSA-N
MW443.93 g/mol
LogP3.97
Rot. Bonds7

About methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate

methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate (PubChem CID 135121006) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
PubChem CID135121006
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Namemethyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)CN1C(=O)NC(Cc2ccccc2C)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C23H26ClN3O4/c1-15-6-4-5-7-18(15)12-20-25-22(29)27(13-16(2)21(28)31-3)23(30)26(20)14-17-8-10-19(24)11-9-17/h4-11,16,20H,12-14H2,1-3H3,(H,25,29)/t16-,20?/m0/s1
InChIKeyUUTCMQVEEKRZJI-DJZRFWRSSA-N
XLogP3.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate (CID 135121006) is methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate is COC(=O)[C@@H](C)CN1C(=O)NC(Cc2ccccc2C)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The InChIKey is UUTCMQVEEKRZJI-DJZRFWRSSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-15-6-4-5-7-18(15)12-20-25-22(29)27(13-16(2)21(28)31-3)23(30)26(20)14-17-8-10-19(24)11-9-17/h4-11,16,20H,12-14H2,1-3H3,(H,25,29)/t16-,20?/m0/s1.
What are the key properties of methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate has a molecular weight of 443.93 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-[(2-methylphenyl)methyl]-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate is sourced from PubChem (CID 135121006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).