(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid

C17H24N6O3 — CID 122049495

IUPAC(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)Nc1nc(NCCO)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H24N6O3/c1-11(2)19-16-21-15(18-8-9-24)22-17(23-16)20-13(14(25)26)10-12-6-4-3-5-7-12/h3-7,11,13,24H,8-10H2,1-2H3,(H,25,26)(H3,18,19,20,21,22,23)/t13-/m0/s1
InChIKeyYUCPHIJPTNPZQY-ZDUSSCGKSA-N
MW360.42 g/mol
LogP1.20
Rot. Bonds10

About (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid (PubChem CID 122049495) has the molecular formula C17H24N6O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
PubChem CID122049495
Molecular FormulaC17H24N6O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)Nc1nc(NCCO)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H24N6O3/c1-11(2)19-16-21-15(18-8-9-24)22-17(23-16)20-13(14(25)26)10-12-6-4-3-5-7-12/h3-7,11,13,24H,8-10H2,1-2H3,(H,25,26)(H3,18,19,20,21,22,23)/t13-/m0/s1
InChIKeyYUCPHIJPTNPZQY-ZDUSSCGKSA-N
XLogP1.20
TPSA132.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-methylpentanoic acid
CID 122049264
(2S)-2-[[4-[[3-[[[4,6-bis[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methylamino]-6-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 53391728
(2S)-2-[(4,6-dimethoxypyrimidin-2-yl)amino]-3-phenylpropanoic acid
CID 122049525
2-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-hydroxyethyl)-3-phenylpropanamide
CID 91639743
2-[[(1S)-1-carboxyethyl]amino]-3-phenylpropanoic acid
CID 155261941
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
(2S)-2-[2-[(1S)-1-carboxy-2-phenylethyl]hydrazinyl]-3-phenylpropanoic acid
CID 11989622
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-(2-methylpropanoylamino)-3-phenylpropanoic acid
CID 11118012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid (CID 122049495) is (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid is CC(C)Nc1nc(NCCO)nc(N[C@@H](Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
The InChIKey is YUCPHIJPTNPZQY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N6O3/c1-11(2)19-16-21-15(18-8-9-24)22-17(23-16)20-13(14(25)26)10-12-6-4-3-5-7-12/h3-7,11,13,24H,8-10H2,1-2H3,(H,25,26)(H3,18,19,20,21,22,23)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid has a molecular weight of 360.42 g/mol, XLogP of 1.20, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(2-hydroxyethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 122049495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).