(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate

C14H15N4O3S- — CID 8902266

IUPAC(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCn1cnnc1SCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H16N4O3S/c1-18-9-15-17-14(18)22-8-12(19)16-11(13(20)21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,19)(H,20,21)/p-1/t11-/m1/s1
InChIKeyIGUHZGFALXMFMP-LLVKDONJSA-M
MW319.37 g/mol
LogP-0.62
Rot. Bonds7

About (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate

(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 8902266) has the molecular formula C14H15N4O3S- and a molecular weight of 319.37 g/mol. Its IUPAC name is (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
PubChem CID8902266
Molecular FormulaC14H15N4O3S-
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Name(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate
SMILESCn1cnnc1SCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-]
InChIInChI=1S/C14H16N4O3S/c1-18-9-15-17-14(18)22-8-12(19)16-11(13(20)21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,19)(H,20,21)/p-1/t11-/m1/s1
InChIKeyIGUHZGFALXMFMP-LLVKDONJSA-M
XLogP-0.62
TPSA99.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate (CID 8902266) is (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate is Cn1cnnc1SCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-].
What is the InChIKey of (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is IGUHZGFALXMFMP-LLVKDONJSA-M. The full InChI is InChI=1S/C14H16N4O3S/c1-18-9-15-17-14(18)22-8-12(19)16-11(13(20)21)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3,(H,16,19)(H,20,21)/p-1/t11-/m1/s1.
What are the key properties of (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate?
(2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 319.37 g/mol, XLogP of -0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 8902266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).