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

C16H21ClN4O4 — CID 86689125

IUPACmethyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CN1C(=O)N(C)[C@H](N)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN4O4/c1-10(13(22)25-3)8-21-15(23)19(2)14(18)20(16(21)24)9-11-4-6-12(17)7-5-11/h4-7,10,14H,8-9,18H2,1-3H3/t10?,14-/m0/s1
InChIKeyHIPVWAFKDFTYQP-SBNLOKMTSA-N
MW368.82 g/mol
LogP1.68
Rot. Bonds5

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

methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate (PubChem CID 86689125) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
PubChem CID86689125
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Namemethyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)CN1C(=O)N(C)[C@H](N)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C16H21ClN4O4/c1-10(13(22)25-3)8-21-15(23)19(2)14(18)20(16(21)24)9-11-4-6-12(17)7-5-11/h4-7,10,14H,8-9,18H2,1-3H3/t10?,14-/m0/s1
InChIKeyHIPVWAFKDFTYQP-SBNLOKMTSA-N
XLogP1.68
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The IUPAC name of methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate (CID 86689125) is methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate is COC(=O)C(C)CN1C(=O)N(C)[C@H](N)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
The InChIKey is HIPVWAFKDFTYQP-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c1-10(13(22)25-3)8-21-15(23)19(2)14(18)20(16(21)24)9-11-4-6-12(17)7-5-11/h4-7,10,14H,8-9,18H2,1-3H3/t10?,14-/m0/s1.
What are the key properties of methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate?
methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate has a molecular weight of 368.82 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S)-4-amino-3-[(4-chlorophenyl)methyl]-5-methyl-2,6-dioxo-1,3,5-triazinan-1-yl]-2-methylpropanoate is sourced from PubChem (CID 86689125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).