methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate

C11H18N4O4S — CID 22887909

IUPACmethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1nc(OC)ns1
InChIInChI=1S/C11H18N4O4S/c1-6(2)5-7(8(16)18-3)12-9(17)13-11-14-10(19-4)15-20-11/h6-7H,5H2,1-4H3,(H2,12,13,14,15,17)/t7-/m0/s1
InChIKeyFBQVOCXJPZLSEG-ZETCQYMHSA-N
MW302.36 g/mol
LogP1.26
Rot. Bonds6

About methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate

methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate (PubChem CID 22887909) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate
PubChem CID22887909
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Namemethyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)Nc1nc(OC)ns1
InChIInChI=1S/C11H18N4O4S/c1-6(2)5-7(8(16)18-3)12-9(17)13-11-14-10(19-4)15-20-11/h6-7H,5H2,1-4H3,(H2,12,13,14,15,17)/t7-/m0/s1
InChIKeyFBQVOCXJPZLSEG-ZETCQYMHSA-N
XLogP1.26
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate (CID 22887909) is methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)Nc1nc(OC)ns1.
What is the InChIKey of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate?
The InChIKey is FBQVOCXJPZLSEG-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-6(2)5-7(8(16)18-3)12-9(17)13-11-14-10(19-4)15-20-11/h6-7H,5H2,1-4H3,(H2,12,13,14,15,17)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate?
methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate has a molecular weight of 302.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3-methoxy-1,2,4-thiadiazol-5-yl)carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 22887909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).