(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

C24H23ClN4O6 — CID 159625124

IUPAC(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)OCC(=O)C3)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H23ClN4O6/c1-13(21(31)32)14(2)29-23(33)27-22(28(24(29)34)11-15-3-6-17(25)7-4-15)26-18-8-5-16-9-19(30)12-35-20(16)10-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,31,32)(H,26,27,33)/t13-,14+/m1/s1
InChIKeyMOJSBSOBSWKINW-KGLIPLIRSA-N
MW498.92 g/mol
LogP2.64
Rot. Bonds7

About (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid

(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (PubChem CID 159625124) has the molecular formula C24H23ClN4O6 and a molecular weight of 498.92 g/mol. Its IUPAC name is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
PubChem CID159625124
Molecular FormulaC24H23ClN4O6
Molecular Weight498.92 g/mol
Exact Mass498.13
IUPAC Name(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid
SMILESC[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)OCC(=O)C3)n(Cc2ccc(Cl)cc2)c1=O
InChIInChI=1S/C24H23ClN4O6/c1-13(21(31)32)14(2)29-23(33)27-22(28(24(29)34)11-15-3-6-17(25)7-4-15)26-18-8-5-16-9-19(30)12-35-20(16)10-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,31,32)(H,26,27,33)/t13-,14+/m1/s1
InChIKeyMOJSBSOBSWKINW-KGLIPLIRSA-N
XLogP2.64
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid (CID 159625124) is (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is C[C@@H](C(=O)O)[C@H](C)n1c(=O)nc(Nc2ccc3c(c2)OCC(=O)C3)n(Cc2ccc(Cl)cc2)c1=O.
What is the InChIKey of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
The InChIKey is MOJSBSOBSWKINW-KGLIPLIRSA-N. The full InChI is InChI=1S/C24H23ClN4O6/c1-13(21(31)32)14(2)29-23(33)27-22(28(24(29)34)11-15-3-6-17(25)7-4-15)26-18-8-5-16-9-19(30)12-35-20(16)10-18/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,31,32)(H,26,27,33)/t13-,14+/m1/s1.
What are the key properties of (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid?
(2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid has a molecular weight of 498.92 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[3-[(4-chlorophenyl)methyl]-2,6-dioxo-4-[(3-oxo-4H-chromen-7-yl)amino]-1,3,5-triazin-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 159625124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).