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

C23H29N7O2 — CID 24894617

IUPAC(2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid
SMILESC[C@@H](Nc1nc(N)nc(N2CCC(C[C@H](N)C(=O)O)CC2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C23H29N7O2/c1-14(17-7-6-16-4-2-3-5-18(16)13-17)26-22-27-21(25)28-23(29-22)30-10-8-15(9-11-30)12-19(24)20(31)32/h2-7,13-15,19H,8-12,24H2,1H3,(H,31,32)(H3,25,26,27,28,29)/t14-,19+/m1/s1
InChIKeyKMPMSVUDMRYDRC-KUHUBIRLSA-N
MW435.53 g/mol
LogP2.80
Rot. Bonds7

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

(2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid (PubChem CID 24894617) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid
PubChem CID24894617
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name(2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid
SMILESC[C@@H](Nc1nc(N)nc(N2CCC(C[C@H](N)C(=O)O)CC2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C23H29N7O2/c1-14(17-7-6-16-4-2-3-5-18(16)13-17)26-22-27-21(25)28-23(29-22)30-10-8-15(9-11-30)12-19(24)20(31)32/h2-7,13-15,19H,8-12,24H2,1H3,(H,31,32)(H3,25,26,27,28,29)/t14-,19+/m1/s1
InChIKeyKMPMSVUDMRYDRC-KUHUBIRLSA-N
XLogP2.80
TPSA143.28 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid (CID 24894617) is (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid is C[C@@H](Nc1nc(N)nc(N2CCC(C[C@H](N)C(=O)O)CC2)n1)c1ccc2ccccc2c1.
What is the InChIKey of (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid?
The InChIKey is KMPMSVUDMRYDRC-KUHUBIRLSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-14(17-7-6-16-4-2-3-5-18(16)13-17)26-22-27-21(25)28-23(29-22)30-10-8-15(9-11-30)12-19(24)20(31)32/h2-7,13-15,19H,8-12,24H2,1H3,(H,31,32)(H3,25,26,27,28,29)/t14-,19+/m1/s1.
What are the key properties of (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid?
(2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid has a molecular weight of 435.53 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[1-[4-amino-6-[[(1R)-1-naphthalen-2-ylethyl]amino]-1,3,5-triazin-2-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 24894617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).