(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid

C14H16N4O3S — CID 8902262

IUPAC(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
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)/t11-/m0/s1
InChIKeyIGUHZGFALXMFMP-NSHDSACASA-N
MW320.37 g/mol
LogP0.72
Rot. Bonds7

About (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 8902262) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID8902262
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid
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)/t11-/m0/s1
InChIKeyIGUHZGFALXMFMP-NSHDSACASA-N
XLogP0.72
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid (CID 8902262) is (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid is Cn1cnnc1SCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is IGUHZGFALXMFMP-NSHDSACASA-N. 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)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 320.37 g/mol, XLogP of 0.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 8902262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).