(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid

C21H28N6O4 — CID 1261101

IUPAC(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H28N6O4/c1-15-2-4-16(5-3-15)17(14-18(28)29)22-19-23-20(26-6-10-30-11-7-26)25-21(24-19)27-8-12-31-13-9-27/h2-5,17H,6-14H2,1H3,(H,28,29)(H,22,23,24,25)/t17-/m0/s1
InChIKeyWVSNBQMWNXFFPT-KRWDZBQOSA-N
MW428.49 g/mol
LogP1.48
Rot. Bonds7

About (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid

(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid (PubChem CID 1261101) has the molecular formula C21H28N6O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
PubChem CID1261101
Molecular FormulaC21H28N6O4
Molecular Weight428.49 g/mol
Exact Mass428.22
IUPAC Name(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid
SMILESCc1ccc([C@H](CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIInChI=1S/C21H28N6O4/c1-15-2-4-16(5-3-15)17(14-18(28)29)22-19-23-20(26-6-10-30-11-7-26)25-21(24-19)27-8-12-31-13-9-27/h2-5,17H,6-14H2,1H3,(H,28,29)(H,22,23,24,25)/t17-/m0/s1
InChIKeyWVSNBQMWNXFFPT-KRWDZBQOSA-N
XLogP1.48
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid with MolForge

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Related Compounds

3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoic acid
CID 3242819
ethyl (3S)-3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 42584005
ethyl 3-[[4-(2-hydroxyethylamino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 3877386
ethyl (3R)-3-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]-3-(4-methylphenyl)propanoate
CID 40884960
2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]acetic acid
CID 4767395
N-[(1S)-1-(4-methylphenyl)propyl]-4-morpholin-4-ylbenzamide
CID 94018845
3-(4-chlorophenyl)-3-(morpholin-4-ylsulfonylamino)propanoic acid
CID 75405739
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-amino-3-(4-methyl-2-morpholin-4-ylphenyl)propanoic acid
CID 117115891
ethyl 2-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]propanoate
CID 80783472
methyl (3R)-3-(4-methylphenyl)-3-[(6-morpholin-4-ylpyridine-3-carbonyl)amino]propanoate
CID 30043103
4-(4-methylphenyl)-4-morpholin-4-ylbutan-2-one
CID 82130931

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid (CID 1261101) is (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid is Cc1ccc([C@H](CC(=O)O)Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1.
What is the InChIKey of (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid?
The InChIKey is WVSNBQMWNXFFPT-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H28N6O4/c1-15-2-4-16(5-3-15)17(14-18(28)29)22-19-23-20(26-6-10-30-11-7-26)25-21(24-19)27-8-12-31-13-9-27/h2-5,17H,6-14H2,1H3,(H,28,29)(H,22,23,24,25)/t17-/m0/s1.
What are the key properties of (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid?
(3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid has a molecular weight of 428.49 g/mol, XLogP of 1.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)amino]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 1261101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).