(2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid

C23H22N6O2 — CID 24894759

IUPAC(2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C23H22N6O2/c24-19(21(30)31)12-14-5-9-17(10-6-14)20-27-22(25)29-23(28-20)26-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-11,19H,12-13,24H2,(H,30,31)(H3,25,26,27,28,29)/t19-/m0/s1
InChIKeyDSZIETIFPPOGBK-IBGZPJMESA-N
MW414.47 g/mol
LogP2.84
Rot. Bonds7

About (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 24894759) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID24894759
Molecular FormulaC23H22N6O2
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name(2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESNc1nc(NCc2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
InChIInChI=1S/C23H22N6O2/c24-19(21(30)31)12-14-5-9-17(10-6-14)20-27-22(25)29-23(28-20)26-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-11,19H,12-13,24H2,(H,30,31)(H3,25,26,27,28,29)/t19-/m0/s1
InChIKeyDSZIETIFPPOGBK-IBGZPJMESA-N
XLogP2.84
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 52.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-amino-6-{[(1R)-1-naphthalen-2-ylethyl]amino}-1,3,5-triazin-2-yl)-L-phenylalanine
CID 16678113
(2S)-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]-2-azaniumylpropanoate
CID 72199968
2-amino-3-[4-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]-2-fluorophenyl]propanoic acid
CID 23633324
(S)-2-amino-3-(4-(2-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)pyrimidin-4-yl)phenyl)propanoic acid
CID 23634331
(S)-3-{4-[4-(1-Adamantan-1-yl-ethylamino)-6-amino-[1,3,5]triazin-2-yl]-phenyl}-2-amino-propionic acid
CID 25144187
(2S)-2-amino-3-[4-[4-amino-6-[[4-(4-methylphenyl)phenyl]methylamino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
CID 25153819
(S)-2-amino-3-(1-(4-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)-1,3,5-triazin-2-yl)piperidin-4-yl)propanoic acid
CID 24894617
(S)-2-amino-3-(4-(4-amino-6-(biphenyl-2-ylmethylamino)-1,3,5-triazin-2-yl)phenyl)propanoic acid
CID 45486488
(S)-2-amino-3-(4-(4-amino-6-((S)-1-(naphthalen-2-yl)ethylamino)-1,3,5-triazin-2-yl)phenyl)propanoic acid
CID 45486489
(S)-2-amino-3-(4-(4-amino-6-(biphenyl-3-ylmethylamino)-1,3,5-triazin-2-yl)phenyl)propanoic acid
CID 45486494
(2S)-2-amino-3-(4-(4-amino-6-(2-methyl-1-(naphthalen-2-yl)propylamino)-1,3,5-triazin-2-yl)phenyl)propanoic acid
CID 45486500
(S)-2-amino-3-(4-(4-amino-6-(2-(naphthalen-2-yl)propan-2-ylamino)-1,3,5-triazin-2-yl)phenyl)propanoic acid
CID 45486509

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 24894759) is (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid is Nc1nc(NCc2ccc3ccccc3c2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.
What is the InChIKey of (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is DSZIETIFPPOGBK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22N6O2/c24-19(21(30)31)12-14-5-9-17(10-6-14)20-27-22(25)29-23(28-20)26-13-15-7-8-16-3-1-2-4-18(16)11-15/h1-11,19H,12-13,24H2,(H,30,31)(H3,25,26,27,28,29)/t19-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 414.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[4-[4-amino-6-(naphthalen-2-ylmethylamino)-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 24894759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).