methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C17H22FN5O3S — CID 8580705

IUPACmethyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N)C(=O)OC
InChIInChI=1S/C17H22FN5O3S/c1-4-10(2)14(16(25)26-3)20-13(24)9-27-17-22-21-15(23(17)19)11-5-7-12(18)8-6-11/h5-8,10,14H,4,9,19H2,1-3H3,(H,20,24)/t10-,14-/m1/s1
InChIKeyPYSLAMOGXRYRIY-QMTHXVAHSA-N
MW395.46 g/mol
LogP1.59
Rot. Bonds8

About methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 8580705) has the molecular formula C17H22FN5O3S and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID8580705
Molecular FormulaC17H22FN5O3S
Molecular Weight395.46 g/mol
Exact Mass395.14
IUPAC Namemethyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N)C(=O)OC
InChIInChI=1S/C17H22FN5O3S/c1-4-10(2)14(16(25)26-3)20-13(24)9-27-17-22-21-15(23(17)19)11-5-7-12(18)8-6-11/h5-8,10,14H,4,9,19H2,1-3H3,(H,20,24)/t10-,14-/m1/s1
InChIKeyPYSLAMOGXRYRIY-QMTHXVAHSA-N
XLogP1.59
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2R,3R)-2-[[2-[[5-(4-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9069619
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-pentan-2-yl]acetamide
CID 7989503
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(4-fluorophenyl)ethyl]acetamide
CID 4876948
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-butan-2-yl]acetamide
CID 2524759
methyl 2-[[2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 18201757
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495525
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[1-(furan-2-yl)ethyl]acetamide
CID 78729168
2-[[4-amino-5-[4-(difluoromethoxy)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-butan-2-ylacetamide
CID 18292551
2-[[4-amino-5-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-butan-2-yl]acetamide
CID 7561809
methyl (2S,3S)-2-[[2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
CID 9340993
methyl (2S,3R)-2-[[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-3-methylpentanoate
CID 8631281
2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 2524634

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 8580705) is methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@@H](NC(=O)CSc1nnc(-c2ccc(F)cc2)n1N)C(=O)OC.
What is the InChIKey of methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is PYSLAMOGXRYRIY-QMTHXVAHSA-N. The full InChI is InChI=1S/C17H22FN5O3S/c1-4-10(2)14(16(25)26-3)20-13(24)9-27-17-22-21-15(23(17)19)11-5-7-12(18)8-6-11/h5-8,10,14H,4,9,19H2,1-3H3,(H,20,24)/t10-,14-/m1/s1.
What are the key properties of methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 395.46 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2-[[2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 8580705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).