(3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid

C11H18N4O3S — CID 104982996

IUPAC(3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)Nc1cnns1)CC(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7(2)3-8(4-10(16)17)5-12-11(18)14-9-6-13-15-19-9/h6-8H,3-5H2,1-2H3,(H,16,17)(H2,12,14,18)/t8-/m0/s1
InChIKeyNACGTGFTZCYOJY-QMMMGPOBSA-N
MW286.36 g/mol
LogP1.80
Rot. Bonds7

About (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid

(3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid (PubChem CID 104982996) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name(3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid
PubChem CID104982996
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name(3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid
SMILESCC(C)C[C@H](CNC(=O)Nc1cnns1)CC(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7(2)3-8(4-10(16)17)5-12-11(18)14-9-6-13-15-19-9/h6-8H,3-5H2,1-2H3,(H,16,17)(H2,12,14,18)/t8-/m0/s1
InChIKeyNACGTGFTZCYOJY-QMMMGPOBSA-N
XLogP1.80
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid?
The IUPAC name of (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid (CID 104982996) is (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid.
What is the SMILES notation for (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid?
The canonical SMILES for (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid is CC(C)C[C@H](CNC(=O)Nc1cnns1)CC(=O)O.
What is the InChIKey of (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid?
The InChIKey is NACGTGFTZCYOJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7(2)3-8(4-10(16)17)5-12-11(18)14-9-6-13-15-19-9/h6-8H,3-5H2,1-2H3,(H,16,17)(H2,12,14,18)/t8-/m0/s1.
What are the key properties of (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid?
(3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid has a molecular weight of 286.36 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-methyl-3-[(thiadiazol-5-ylcarbamoylamino)methyl]hexanoic acid is sourced from PubChem (CID 104982996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).