2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

C20H20N6O3S — CID 45390554

IUPAC2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)n2c(SCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)nnc2n1
InChIInChI=1S/C20H20N6O3S/c1-11-7-12(2)26-19(22-11)24-25-20(26)30-10-17(27)23-16(18(28)29)8-13-9-21-15-6-4-3-5-14(13)15/h3-7,9,16,21H,8,10H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyYKVOIVNYRLTQDQ-UHFFFAOYSA-N
MW424.49 g/mol
LogP2.13
Rot. Bonds7

About 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid

2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 45390554) has the molecular formula C20H20N6O3S and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID45390554
Molecular FormulaC20H20N6O3S
Molecular Weight424.49 g/mol
Exact Mass424.13
IUPAC Name2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCc1cc(C)n2c(SCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)nnc2n1
InChIInChI=1S/C20H20N6O3S/c1-11-7-12(2)26-19(22-11)24-25-20(26)30-10-17(27)23-16(18(28)29)8-13-9-21-15-6-4-3-5-14(13)15/h3-7,9,16,21H,8,10H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyYKVOIVNYRLTQDQ-UHFFFAOYSA-N
XLogP2.13
TPSA125.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3-(1H-indol-3-yl)-2-[[2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51521085
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336970
(2S)-2-[[2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521473
2-[[2-[1-(3,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45392426
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45336752
(2R)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521642
2-[[2-[1-(furan-2-ylmethyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45393833
(2S)-3-(1H-indol-3-yl)-2-[(2-iodoacetyl)amino]propanoic acid
CID 91089934
5-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-2-(methylamino)-5-oxopentanoic acid
CID 85064207
(2S)-2-[[2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 51521176
2-[[2-[[4-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 45392159
3-(1H-indol-3-yl)-2-[[2-(trifluoromethylsulfanyl)acetyl]amino]propanoic acid
CID 119201447

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 45390554) is 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is Cc1cc(C)n2c(SCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)nnc2n1.
What is the InChIKey of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is YKVOIVNYRLTQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3S/c1-11-7-12(2)26-19(22-11)24-25-20(26)30-10-17(27)23-16(18(28)29)8-13-9-21-15-6-4-3-5-14(13)15/h3-7,9,16,21H,8,10H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid?
2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 424.49 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 45390554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).