methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate

C17H21N3O4S — CID 45490755

IUPACmethyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1snnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H21N3O4S/c1-10(2)9-13(17(22)24-4)18-16(21)15-14(19-20-25-15)11-5-7-12(23-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyWICZACYFJHZCNT-ZDUSSCGKSA-N
MW363.44 g/mol
LogP2.53
Rot. Bonds7

About methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate

methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate (PubChem CID 45490755) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate
PubChem CID45490755
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Namemethyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)c1snnc1-c1ccc(OC)cc1
InChIInChI=1S/C17H21N3O4S/c1-10(2)9-13(17(22)24-4)18-16(21)15-14(19-20-25-15)11-5-7-12(23-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,18,21)/t13-/m0/s1
InChIKeyWICZACYFJHZCNT-ZDUSSCGKSA-N
XLogP2.53
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate (CID 45490755) is methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)c1snnc1-c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate?
The InChIKey is WICZACYFJHZCNT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21N3O4S/c1-10(2)9-13(17(22)24-4)18-16(21)15-14(19-20-25-15)11-5-7-12(23-3)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,18,21)/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate has a molecular weight of 363.44 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-4-methylpentanoate is sourced from PubChem (CID 45490755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).