3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate

C16H19N4O4S- — CID 4616033

IUPAC3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
SMILESCC(C)Oc1ccc(C(CC(=O)[O-])NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C16H20N4O4S/c1-10(2)24-12-5-3-11(4-6-12)13(7-15(22)23)19-14(21)8-25-16-17-9-18-20-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/p-1
InChIKeyINDNSVSRFMERPS-UHFFFAOYSA-M
MW363.42 g/mol
LogP0.68
Rot. Bonds9

About 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate

3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate (PubChem CID 4616033) has the molecular formula C16H19N4O4S- and a molecular weight of 363.42 g/mol. Its IUPAC name is 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate.

Molecular Properties

Compound Name3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
PubChem CID4616033
Molecular FormulaC16H19N4O4S-
Molecular Weight363.42 g/mol
Exact Mass363.11
IUPAC Name3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate
SMILESCC(C)Oc1ccc(C(CC(=O)[O-])NC(=O)CSc2ncn[nH]2)cc1
InChIInChI=1S/C16H20N4O4S/c1-10(2)24-12-5-3-11(4-6-12)13(7-15(22)23)19-14(21)8-25-16-17-9-18-20-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/p-1
InChIKeyINDNSVSRFMERPS-UHFFFAOYSA-M
XLogP0.68
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate with MolForge

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Related Compounds

(3R)-3-[[(3S)-3-phenylbutanoyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 7044840
N-pentan-3-yl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7784986
(3R)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925629
(3S)-3-(4-propan-2-yloxyphenyl)-3-[(2-thiophen-2-ylacetyl)amino]propanoate
CID 6925632
3-[(4-chlorobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)propanoate
CID 5058619
N-[1-(3-chlorophenyl)ethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 18082072
N-[(1S)-1-thiophen-2-ylethyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 40701155
N-(2-methylpropylcarbamoyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 7785056
(3S)-3-(adamantane-1-carbonylamino)-3-(4-propan-2-yloxyphenyl)propanoate
CID 7291554
(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-3-(4-methoxyphenyl)propanoate
CID 7310857
(4-propan-2-yloxyphenyl)-(1H-1,2,4-triazol-5-yl)methanol
CID 65362952
N-tert-butyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 575336

Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate?
The IUPAC name of 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate (CID 4616033) is 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate.
What is the SMILES notation for 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate?
The canonical SMILES for 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate is CC(C)Oc1ccc(C(CC(=O)[O-])NC(=O)CSc2ncn[nH]2)cc1.
What is the InChIKey of 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate?
The InChIKey is INDNSVSRFMERPS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20N4O4S/c1-10(2)24-12-5-3-11(4-6-12)13(7-15(22)23)19-14(21)8-25-16-17-9-18-20-16/h3-6,9-10,13H,7-8H2,1-2H3,(H,19,21)(H,22,23)(H,17,18,20)/p-1.
What are the key properties of 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate?
3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate has a molecular weight of 363.42 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-yloxyphenyl)-3-[[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino]propanoate is sourced from PubChem (CID 4616033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).