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

C24H24N6O2 — CID 45486489

IUPAC(2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESC[C@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20-/m0/s1
InChIKeyUXYOCRLZKBFANG-XOBRGWDASA-N
MW428.50 g/mol
LogP3.40
Rot. Bonds7

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

(2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (PubChem CID 45486489) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
PubChem CID45486489
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid
SMILESC[C@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20-/m0/s1
InChIKeyUXYOCRLZKBFANG-XOBRGWDASA-N
XLogP3.40
TPSA140.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.40
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-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid (CID 45486489) is (2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is C[C@H](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-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
The InChIKey is UXYOCRLZKBFANG-XOBRGWDASA-N. The full InChI is InChI=1S/C24H24N6O2/c1-14(18-11-10-16-4-2-3-5-19(16)13-18)27-24-29-21(28-23(26)30-24)17-8-6-15(7-9-17)12-20(25)22(31)32/h2-11,13-14,20H,12,25H2,1H3,(H,31,32)(H3,26,27,28,29,30)/t14-,20-/m0/s1.
What are the key properties of (2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid?
(2S)-2-amino-3-[4-[4-amino-6-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid has a molecular weight of 428.50 g/mol, XLogP of 3.40, 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-[[(1S)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 45486489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).