(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid

C23H21N5O4 — CID 146182952

IUPAC(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid
SMILESCc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)Cn2ncn3nccc3c2=O)c1
InChIInChI=1S/C23H21N5O4/c1-15-5-2-3-8-18(15)16-6-4-7-17(11-16)19(12-22(30)31)26-21(29)13-27-23(32)20-9-10-24-28(20)14-25-27/h2-11,14,19H,12-13H2,1H3,(H,26,29)(H,30,31)/t19-/m0/s1
InChIKeyIPUOUFLSHDIMHT-IBGZPJMESA-N
MW431.45 g/mol
LogP2.20
Rot. Bonds7

About (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid

(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid (PubChem CID 146182952) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid
PubChem CID146182952
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid
SMILESCc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)Cn2ncn3nccc3c2=O)c1
InChIInChI=1S/C23H21N5O4/c1-15-5-2-3-8-18(15)16-6-4-7-17(11-16)19(12-22(30)31)26-21(29)13-27-23(32)20-9-10-24-28(20)14-25-27/h2-11,14,19H,12-13H2,1H3,(H,26,29)(H,30,31)/t19-/m0/s1
InChIKeyIPUOUFLSHDIMHT-IBGZPJMESA-N
XLogP2.20
TPSA118.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-[[2-(6-chloro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146182984
(3S)-3-[[(2S)-4-methyl-2-(3-methyl-2-oxo-1-pyridinyl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
CID 146189646
3-[(4-hydroxy-1,6-dimethyl-2-oxo-3-pyridinyl)carbamoylamino]-3-[3-(2-methylphenyl)phenyl]propanoic acid
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2-[2-(2,5-dimethylphenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-[1-(3-methoxyphenyl)ethyl]acetamide
CID 46857671
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CID 22513269
N-(2,6-dimethylphenyl)-2-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetamide
CID 29279274
methyl (3S)-3-[[(2S)-4-methyl-2-(4-oxoquinazolin-3-yl)pentanoyl]amino]-3-[3-(2-methylphenyl)phenyl]propanoate
CID 139579959
3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-3-phenylpropanoic acid
CID 53215949
2-[2-(furan-2-yl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]-N-propan-2-ylacetamide
CID 22513267
2-[2-(3-fluorophenyl)-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl]acetic acid
CID 56771119
N-(2-chloro-6-methylphenyl)-2-(2-naphthalen-1-yl-4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
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N-(4-methylcyclohexyl)-2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid?
The IUPAC name of (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid (CID 146182952) is (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid is Cc1ccccc1-c1cccc([C@H](CC(=O)O)NC(=O)Cn2ncn3nccc3c2=O)c1.
What is the InChIKey of (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid?
The InChIKey is IPUOUFLSHDIMHT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H21N5O4/c1-15-5-2-3-8-18(15)16-6-4-7-17(11-16)19(12-22(30)31)26-21(29)13-27-23(32)20-9-10-24-28(20)14-25-27/h2-11,14,19H,12-13H2,1H3,(H,26,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid?
(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid has a molecular weight of 431.45 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-(4-oxopyrazolo[1,5-d][1,2,4]triazin-5-yl)acetyl]amino]propanoic acid is sourced from PubChem (CID 146182952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).