methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate

C19H21N5O4 — CID 91640715

IUPACmethyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(C)nc2nc[nH]n2c1=O
InChIInChI=1S/C19H21N5O4/c1-12-14(17(26)24-19(22-12)20-11-21-24)8-9-16(25)23-15(18(27)28-2)10-13-6-4-3-5-7-13/h3-7,11,15H,8-10H2,1-2H3,(H,23,25)(H,20,21,22)/t15-/m0/s1
InChIKeyGJNRIEYWTHJLKY-HNNXBMFYSA-N
MW383.41 g/mol
LogP0.56
Rot. Bonds7

About methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate (PubChem CID 91640715) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
PubChem CID91640715
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Namemethyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(C)nc2nc[nH]n2c1=O
InChIInChI=1S/C19H21N5O4/c1-12-14(17(26)24-19(22-12)20-11-21-24)8-9-16(25)23-15(18(27)28-2)10-13-6-4-3-5-7-13/h3-7,11,15H,8-10H2,1-2H3,(H,23,25)(H,20,21,22)/t15-/m0/s1
InChIKeyGJNRIEYWTHJLKY-HNNXBMFYSA-N
XLogP0.56
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-hydroxy-3-phenylpropan-2-yl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 91641148
3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylpropyl)propanamide
CID 20863883
methyl 2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoylamino]-3-phenylpropanoate
CID 51072879
N-(4-methoxyphenyl)-3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 46255790
ethyl 2-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate
CID 3235921
methyl (2S)-2-[3-(1H-benzimidazol-2-yl)propanoylamino]-3-phenylpropanoate
CID 25350540
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716
6-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-6-oxohexanoic acid
CID 163407486
methyl (2R)-2-[[2-(3-methyl-2-oxoquinoxalin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 11222698
methyl (2S)-2-[3-(4-oxoquinazolin-3-yl)propanoylamino]-3-phenylpropanoate
CID 39723313
methyl (2S)-2-(3-methoxypropanoylamino)-3-phenylpropanoate
CID 146266901
methyl (2R)-2-(4-hydroxybutanoylamino)-3-phenylpropanoate
CID 170714633

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate (CID 91640715) is methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1c(C)nc2nc[nH]n2c1=O.
What is the InChIKey of methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
The InChIKey is GJNRIEYWTHJLKY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-12-14(17(26)24-19(22-12)20-11-21-24)8-9-16(25)23-15(18(27)28-2)10-13-6-4-3-5-7-13/h3-7,11,15H,8-10H2,1-2H3,(H,23,25)(H,20,21,22)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate?
methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate has a molecular weight of 383.41 g/mol, XLogP of 0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 91640715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).