(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid

C21H21ClN6O4 — CID 10139221

IUPAC(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(COC(=O)C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C21H21ClN6O4/c1-11-2-5-13(22)8-15(11)18-26-20(24)28-21(27-18)25-14-6-3-12(4-7-14)10-32-17(29)9-16(23)19(30)31/h2-8,16H,9-10,23H2,1H3,(H,30,31)(H3,24,25,26,27,28)/t16-/m0/s1
InChIKeyWJEMCSGUASPCFE-INIZCTEOSA-N
MW456.89 g/mol
LogP2.67
Rot. Bonds8

About (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid

(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid (PubChem CID 10139221) has the molecular formula C21H21ClN6O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid
PubChem CID10139221
Molecular FormulaC21H21ClN6O4
Molecular Weight456.89 g/mol
Exact Mass456.13
IUPAC Name(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid
SMILESCc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(COC(=O)C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C21H21ClN6O4/c1-11-2-5-13(22)8-15(11)18-26-20(24)28-21(27-18)25-14-6-3-12(4-7-14)10-32-17(29)9-16(23)19(30)31/h2-8,16H,9-10,23H2,1H3,(H,30,31)(H3,24,25,26,27,28)/t16-/m0/s1
InChIKeyWJEMCSGUASPCFE-INIZCTEOSA-N
XLogP2.67
TPSA166.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid (CID 10139221) is (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid is Cc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(COC(=O)C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid?
The InChIKey is WJEMCSGUASPCFE-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21ClN6O4/c1-11-2-5-13(22)8-15(11)18-26-20(24)28-21(27-18)25-14-6-3-12(4-7-14)10-32-17(29)9-16(23)19(30)31/h2-8,16H,9-10,23H2,1H3,(H,30,31)(H3,24,25,26,27,28)/t16-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid?
(2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid has a molecular weight of 456.89 g/mol, XLogP of 2.67, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-[[4-amino-6-(5-chloro-2-methylphenyl)-1,3,5-triazin-2-yl]amino]phenyl]methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 10139221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).