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

C26H28N6O2 — CID 45486500

IUPAC(2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESCC(C)C(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N6O2/c1-15(2)22(20-12-11-17-5-3-4-6-19(17)14-20)29-26-31-23(30-25(28)32-26)18-9-7-16(8-10-18)13-21(27)24(33)34/h3-12,14-15,21-22H,13,27H2,1-2H3,(H,33,34)(H3,28,29,30,31,32)/t21-,22?/m0/s1
InChIKeyDOJDUNNFGHQXLN-HMTLIYDFSA-N
MW456.55 g/mol
LogP4.04
Rot. Bonds8

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

(2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 45486500) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID45486500
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name(2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESCC(C)C(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C26H28N6O2/c1-15(2)22(20-12-11-17-5-3-4-6-19(17)14-20)29-26-31-23(30-25(28)32-26)18-9-7-16(8-10-18)13-21(27)24(33)34/h3-12,14-15,21-22H,13,27H2,1-2H3,(H,33,34)(H3,28,29,30,31,32)/t21-,22?/m0/s1
InChIKeyDOJDUNNFGHQXLN-HMTLIYDFSA-N
XLogP4.04
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 45486500) is (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is CC(C)C(Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is DOJDUNNFGHQXLN-HMTLIYDFSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-15(2)22(20-12-11-17-5-3-4-6-19(17)14-20)29-26-31-23(30-25(28)32-26)18-9-7-16(8-10-18)13-21(27)24(33)34/h3-12,14-15,21-22H,13,27H2,1-2H3,(H,33,34)(H3,28,29,30,31,32)/t21-,22?/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-amino-6-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 456.55 g/mol, XLogP of 4.04, 8 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-[(2-methyl-1-naphthalen-2-ylpropyl)amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 45486500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).